Fmoc-Val-Cit-PAB-PNP - ≥98% , CAS No.863971-53-3

CAS: 863971-53-3 Cat. No.: F404474 Molecular Weight: 766.81 EC Number: 813-100-1

GRADE & PURITY ≥98%

Synonyms

AKOS025312193 | HY-41189 | (9H-fluoren-9-yl)methyl ((S)-3-methyl-1-(((S)-1-((4-((((4-nitrophenoxy)carbonyl)oxy)methyl)phenyl)amino)-1-oxo-5-ureidopentan-2-yl)amino)-1-oxobutan-2-yl)carbamate | F19581 | N-[(9H-fluoren-9-ylmethoxy)carbonyl]-L-valyl-N5-carba

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

AKOS025312193 | HY-41189 | (9H-fluoren-9-yl)methyl ((S)-3-methyl-1-(((S)-1-((4-((((4-nitrophenoxy)carbonyl)oxy)methyl)phenyl)amino)-1-oxo-5-ureidopentan-2-yl)amino)-1-oxobutan-2-yl)carbamate | F19581 | N-[(9H-fluoren-9-ylmethoxy)carbonyl]-L-valyl-N5-carba

Specifications & Purity

≥98%

Storage

Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488201871
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488201871
• Canonical Smiles: CC(C)C(C(=O)NC(CCCNC(=O)N)C(=O)NC1=CC=C(C=C1)COC(=O)OC2=CC=C(C=C2)[N+](=O)[O-])NC(=O)OCC3C4=CC=CC=C4C5=CC=CC=C35
• IUPAC Name: [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
• InChIKey: USMYACISHVPTHK-PXLJZGITSA-N
• INCHI: 1S/C40H42N6O10/c1-24(2)35(45-39(50)54-23-33-31-10-5-3-8-29(31)30-9-4-6-11-32(30)33)37(48)44-34(12-7-21-42-38(41)49)36(47)43-26-15-13-25(14-16-26)22-55-40(51)56-28-19-17-27(18-20-28)46(52)53/h3-6,8-11,13-20,24,33-35H,7,12,21-23H2,1-2H3,(H,43,47)(H,44,48)(H,45,50)(H3,41,42,49)/t34-,35-/m0/s1
• Isomeric SMILES: CC(C)[C@@H](C(=O)N[C@@H](CCCNC(=O)N)C(=O)NC1=CC=C(C=C1)COC(=O)OC2=CC=C(C=C2)[N+](=O)[O-])NC(=O)OCC3C4=CC=CC=C4C5=CC=CC=C35
• Molecular Weight: 766.81
• Reaxy-Rn: 34615472
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=34615472&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Peptides
          • Level6 Dipeptides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Peptides
• Direct Parent: Dipeptides
• Alternative Parents: Valine and derivatives Fluorenes N-acyl-alpha amino acids and derivatives Alpha amino acid amides Benzyloxycarbonyls Nitrobenzenes Anilides N-arylamides Nitroaromatic compounds Phenoxy compounds Carbonic acid diesters N-acyl amines Carbamate esters Ureas Secondary carboxylic acid amides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides Organic salts Organic zwitterions Organopnictogen compounds
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Alpha-dipeptide - Fluorene - N-acyl-alpha amino acid or derivatives - Valine or derivatives - Alpha-amino acid amide - N-substituted-alpha-amino acid - Alpha-amino acid or derivatives - Benzyloxycarbonyl - Nitrobenzene - Anilide - Phenoxy compound - Nitroaromatic compound - N-arylamide - Fatty acyl - Monocyclic benzene moiety - Carbonic acid diester - Fatty amide - Benzenoid - N-acyl-amine - Carbamic acid ester - Organic nitro compound - Carboxamide group - C-nitro compound - Carbonic acid derivative - Secondary carboxylic acid amide - Urea - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organic 1,3-dipolar compound - Organic nitrogen compound - Organic salt - Organic oxide - Organic zwitterion - Organopnictogen compound - Hydrocarbon derivative - Carbonyl group - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Sensitivity: Light Sensitive,Moisture Sensitive,Heat Sensitive
• Melt Point(°C): 189 °C(dec.)
• Molecular Weight: 766.800 g/mol
• XLogP3: 5.600
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 18
• Exact Mass: 766.296 Da
• Monoisotopic Mass: 766.296 Da
• Topological Polar Surface Area: 233.000 Ų
• Heavy Atom Count: 56
• Formal Charge: 0
• Complexity: 1320.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1