Boc-L-3-Nitrophenylalanine - ≥98% , CAS No.131980-29-5

CAS: 131980-29-5 Cat. No.: B586987 Molecular Weight: 310.31 EC Number: 692-733-3

GRADE & PURITY ≥98%

Synonyms

Boc-L-3-nitrophenylalanine (Boc-L-Phe(3-NO2)-OH) | OWTGPXDXLMNQKK-NSHDSACASA-N | J-006099 | (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-(3-nitrophenyl)propanoic acid | AS-31083 | (S)-2-((tert-butoxycarbonyl)amino)-3-(3-nitrophenyl)propanoic acid | N-[tert-But

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Specifications

Synonyms

Boc-L-3-nitrophenylalanine (Boc-L-Phe(3-NO2)-OH) | OWTGPXDXLMNQKK-NSHDSACASA-N | J-006099 | (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-(3-nitrophenyl)propanoic acid | AS-31083 | (S)-2-((tert-butoxycarbonyl)amino)-3-(3-nitrophenyl)propanoic acid | N-[tert-But

Specifications & Purity

≥98%

Storage

Store at 2-8°C, Desiccated

Shipped In

Wet ice

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

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)NC(CC1=CC(=CC=C1)[N+](=O)[O-])C(=O)O
• IUPAC Name: (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-nitrophenyl)propanoic acid
• InChIKey: OWTGPXDXLMNQKK-NSHDSACASA-N
• INCHI: 1S/C14H18N2O6/c1-14(2,3)22-13(19)15-11(12(17)18)8-9-5-4-6-10(7-9)16(20)21/h4-7,11H,8H2,1-3H3,(H,15,19)(H,17,18)/t11-/m0/s1
• Isomeric SMILES: CC(C)(C)OC(=O)N[C@@H](CC1=CC(=CC=C1)[N+](=O)[O-])C(=O)O
• Molecular Weight: 310.31
• Reaxy-Rn: 7143291
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=7143291&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 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Phenylalanine and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Phenylalanine and derivatives
• Alternative Parents: Phenylpropanoic acids Amphetamines and derivatives Nitrobenzenes Nitroaromatic compounds Carbamate esters Organic carbonic acids and derivatives Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylalanine or derivatives - 3-phenylpropanoic-acid - Amphetamine or derivatives - Nitrobenzene - Nitroaromatic compound - Monocyclic benzene moiety - Benzenoid - Carbamic acid ester - C-nitro compound - Carbonic acid derivative - Organic nitro compound - Organic oxoazanium - Monocarboxylic acid or derivatives - Carboxylic acid - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic nitrogen compound - Carbonyl group - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylalanine and derivatives. These are compounds containing phenylalanine or a derivative thereof resulting from reaction of phenylalanine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
• 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

• Molecular Weight: 310.300 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 310.116 Da
• Monoisotopic Mass: 310.116 Da
• Topological Polar Surface Area: 121.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 426.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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