(2S)-2-amino-4-{[(1S)-1-carboxyethyl]carbamoyl}butanoic acid

• ChemBase ID: 107734
• Molecular Formular: C8H14N2O5
• Molecular Mass: 218.20716
• Monoisotopic Mass: 218.09027156
• SMILES: C[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)O
• Canonical SMILES: O=C(N[C@H](C(=O)O)C)CC[C@@H](C(=O)O)N
• InChI: InChI=1S/C8H14N2O5/c1-4(7(12)13)10-6(11)3-2-5(9)8(14)15/h4-5H,2-3,9H2,1H3,(H,10,11)(H,12,13)(H,14,15)/t4-,5-/m0/s1
• InChIKey: WQXXXVRAFAKQJM-WHFBIAKZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-4-{[(1S)-1-carboxyethyl]carbamoyl}butanoic acid
• IUPAC Traditional name: g-glu-ala; gamma-gln-ala
• Synonyms: γ-L-Glutamyl-L-alanine; γ-L-GLUTAMYL-L-ALANINE; γ-L-谷氨酰-L-丙氨酸

Database IDs

• CAS Number: 5875-41-2
• MDL Number: MFCD00037215
• PubChem SID: 24871921; 162093520
• PubChem CID: 440103

CALCULATED PROPERTIES

• Acid pKa: 1.9297829
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -5.4083166
• LogD (pH = 7.4): -6.986113
• Log P: -3.815936
• Molar Refractivity: 48.5851 cm^3
• Polarizability: 19.455345 Å^3
• Polar Surface Area: 129.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 188-192 °C(lit.)
• Optical Rotation: [α]20/D -26.5°, c = 5 in H2O

Safety Information

• German water hazard class: 3

Product Information

• Purity: 98%
• Linear Formula: CH3CH[NHCOCH2CH2CH(NH2)CO2H]CO2H

DETAILS

MP Biomedicals - 05204814

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 483834

Packaging
500 mg in glass bottle