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

• ChemBase ID: 131692
• Molecular Formular: C8H14N2O5
• Molecular Mass: 218.20716
• Monoisotopic Mass: 218.09027156
• SMILES: C[C@@H](C(=O)O)NC(=O)[C@H](CCC(=O)O)N
• Canonical SMILES: OC(=O)CC[C@@H](C(=O)N[C@H](C(=O)O)C)N
• InChI: InChI=1S/C8H14N2O5/c1-4(8(14)15)10-7(13)5(9)2-3-6(11)12/h4-5H,2-3,9H2,1H3,(H,10,13)(H,11,12)(H,14,15)/t4-,5-/m0/s1
• InChIKey: JZDHUJAFXGNDSB-WHFBIAKZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S)-4-amino-4-{[(1S)-1-carboxyethyl]carbamoyl}butanoic acid
• IUPAC Traditional name: glutamylalanine
• Synonyms: Glu-Ala

Database IDs

• CAS Number: 21064-18-6
• MDL Number: MFCD00037233
• PubChem SID: 162225969
• PubChem CID: 6992506

CALCULATED PROPERTIES

• Acid pKa: 3.2704089
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -5.1482778
• LogD (pH = 7.4): -6.8671284
• Log P: -4.015328
• 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

Safety Information

• German water hazard class: 3