(3S)-3-amino-3-{[(1S)-1-carboxyethyl]carbamoyl}propanoic acid

• ChemBase ID: 207300
• Molecular Formular: C7H12N2O5
• Molecular Mass: 204.18058
• Monoisotopic Mass: 204.07462149
• SMILES: C(=O)(N[C@H](C(=O)O)C)[C@H](CC(=O)O)N
• Canonical SMILES: OC(=O)C[C@@H](C(=O)N[C@H](C(=O)O)C)N
• InChI: InChI=1S/C7H12N2O5/c1-3(7(13)14)9-6(12)4(8)2-5(10)11/h3-4H,2,8H2,1H3,(H,9,12)(H,10,11)(H,13,14)/t3-,4-/m0/s1
• InChIKey: DVUFTQLHHHJEMK-IMJSIDKUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-amino-3-{[(1S)-1-carboxyethyl]carbamoyl}propanoic acid
• IUPAC Traditional name: (3S)-3-amino-3-{[(1S)-1-carboxyethyl]carbamoyl}propanoic acid

Database IDs

• PubChem SID: 164263210
• PubChem CID: 5491963

CALCULATED PROPERTIES

• Acid pKa: 3.0622766
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -5.7263203
• LogD (pH = 7.4): -7.3131485
• Log P: -4.3059607
• Molar Refractivity: 43.8301 cm^3
• Polarizability: 17.651577 Å^3
• Polar Surface Area: 129.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Genuine Natural Compounds