(2S)-2-(carbamoylamino)butanedioic acid

• ChemBase ID: 3863
• Molecular Formular: C5H8N2O5
• Molecular Mass: 176.12742
• Monoisotopic Mass: 176.04332137
• SMILES: NC(=O)N[C@@H](CC(=O)O)C(=O)O
• Canonical SMILES: OC(=O)C[C@@H](C(=O)O)NC(=O)N
• InChI: InChI=1S/C5H8N2O5/c6-5(12)7-2(4(10)11)1-3(8)9/h2H,1H2,(H,8,9)(H,10,11)(H3,6,7,12)/t2-/m0/s1
• InChIKey: HLKXYZVTANABHZ-REOHCLBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(carbamoylamino)butanedioic acid
• IUPAC Traditional name: N-carbamoyl-L-aspartate
• Synonyms: N-Carbamoyl-L-Aspartate

Database IDs

• PubChem SID: 160967300; 46508886
• PubChem CID: 93072

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3332255
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -4.3267245
• LogD (pH = 7.4): -7.2907686
• Log P: -1.7352221
• Molar Refractivity: 34.6532 cm^3
• Polarizability: 13.7323475 Å^3
• Polar Surface Area: 129.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -1.12
• LOG S: -0.92
• Solubility (Water): 2.13e+01 g/l

DETAILS

DrugBank - DB04252

Drug information: experimental