Fmoc-Val-Cit-PAB-OH - 10mM in DMSO , CAS No.159858-22-7

CAS: 159858-22-7 Cat. No.: F421917 Molecular Weight: 601.7 EC Number: 892-869-5

GRADE & PURITY 10mM in DMSO

Synonyms

HY-19318 | AS-74932 | AMY10328 | DALMAZHDNFCDRP-VMPREFPWSA-N | C70024 | s6688 | (9H-fluoren-9-yl)methyl ((S)-1-(((S)-1-((4-(hydroxymethyl)phenyl)amino)-1-oxo-5-ureidopentan-2-yl)amino)-3-methyl-1-oxobutan-2-yl)carbamate | Fmoc-Val-Cit-PAB-OH | MFCD2241710

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Specifications

Synonyms

HY-19318 | AS-74932 | AMY10328 | DALMAZHDNFCDRP-VMPREFPWSA-N | C70024 | s6688 | (9H-fluoren-9-yl)methyl ((S)-1-(((S)-1-((4-(hydroxymethyl)phenyl)amino)-1-oxo-5-ureidopentan-2-yl)amino)-3-methyl-1-oxobutan-2-yl)carbamate | Fmoc-Val-Cit-PAB-OH | MFCD2241710

Specifications & Purity

10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

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

Names and Identifiers

• Canonical Smiles: CC(C)C(C(=O)NC(CCCNC(=O)N)C(=O)NC1=CC=C(C=C1)CO)NC(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24
• IUPAC Name: 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
• InChIKey: DALMAZHDNFCDRP-VMPREFPWSA-N
• INCHI: 1S/C33H39N5O6/c1-20(2)29(38-33(43)44-19-27-25-10-5-3-8-23(25)24-9-4-6-11-26(24)27)31(41)37-28(12-7-17-35-32(34)42)30(40)36-22-15-13-21(18-39)14-16-22/h3-6,8-11,13-16,20,27-29,39H,7,12,17-19H2,1-2H3,(H,36,40)(H,37,41)(H,38,43)(H3,34,35,42)/t28-,29-/m0/s1
• Isomeric SMILES: CC(C)[C@@H](C(=O)N[C@@H](CCCNC(=O)N)C(=O)NC1=CC=C(C=C1)CO)NC(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24
• Molecular Weight: 601.7
• Reaxy-Rn: 30211956
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=30211956&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 Anilides Benzyl alcohols N-arylamides N-acyl amines Carbamate esters Ureas Secondary carboxylic acid amides Hydrocarbon derivatives Organopnictogen compounds Carbonyl compounds Primary alcohols Aromatic alcohols Organic oxides
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Alpha-dipeptide - N-acyl-alpha amino acid or derivatives - Valine or derivatives - Fluorene - Alpha-amino acid amide - N-substituted-alpha-amino acid - Alpha-amino acid or derivatives - Anilide - Benzyl alcohol - N-arylamide - Monocyclic benzene moiety - N-acyl-amine - Fatty acyl - Fatty amide - Benzenoid - Carbamic acid ester - Urea - Carboxamide group - Secondary carboxylic acid amide - Alcohol - Organonitrogen compound - Organooxygen compound - Primary alcohol - Aromatic alcohol - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen 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): 204 °C(dec.)
• Molecular Weight: 601.700 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 14
• Exact Mass: 601.29 Da
• Monoisotopic Mass: 601.29 Da
• Topological Polar Surface Area: 172.000 Ų
• Heavy Atom Count: 44
• Formal Charge: 0
• Complexity: 948.000
• 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