(2R)-2-(carbamoylamino)-3-methylbutanoic acid

• ChemBase ID: 1617
• Molecular Formular: C6H12N2O3
• Molecular Mass: 160.17108
• Monoisotopic Mass: 160.08479225
• SMILES: CC(C)[C@@H](NC(=O)N)C(=O)O
• Canonical SMILES: NC(=O)N[C@@H](C(=O)O)C(C)C
• InChI: InChI=1S/C6H12N2O3/c1-3(2)4(5(9)10)8-6(7)11/h3-4H,1-2H3,(H,9,10)(H3,7,8,11)/t4-/m1/s1
• InChIKey: JDXMIYHOSFNZKO-SCSAIBSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-(carbamoylamino)-3-methylbutanoic acid
• IUPAC Traditional name: N-carbamyl-D-valine
• Synonyms: N-Carbamyl-D-Valine

Database IDs

• PubChem SID: 160965074; 46505672
• PubChem CID: 448879

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.018998
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.6971658
• LogD (pH = 7.4): -3.353987
• Log P: -0.20591502
• Molar Refractivity: 37.6134 cm^3
• Polarizability: 14.773194 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -0.63
• LOG S: -0.87
• Solubility (Water): 2.14e+01 g/l

DETAILS

DrugBank - DB01847

Drug information: experimental