(2R)-2-amino-3-carboxypropanoate

• ChemBase ID: 2792
• Molecular Formular: C4H6NO4-
• Molecular Mass: 132.09474
• Monoisotopic Mass: 132.02968268
• SMILES: N[C@H](CC(=O)O)C(=O)[O-]
• Canonical SMILES: OC(=O)C[C@H](C(=O)[O-])N
• InChI: InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/p-1/t2-/m1/s1
• InChIKey: CKLJMWTZIZZHCS-UWTATZPHSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino-3-carboxypropanoate
• IUPAC Traditional name: L-iso-aspartate
• Synonyms: L-Iso-Aspartate

Database IDs

• PubChem SID: 160966240; 46507492
• PubChem CID: 12049686

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.7025436
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.018386
• LogD (pH = 7.4): -5.749634
• Log P: -3.5037527
• Molar Refractivity: 37.3698 cm^3
• Polarizability: 10.777578 Å^3
• Polar Surface Area: 103.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -3.23
• LOG S: 0.39
• Solubility (Water): 3.72e+02 g/l

DETAILS

DrugBank - DB03089

Drug information: experimental