(3S)-3-hydroxy-3-{[(1S)-3-methyl-1-[(3-methylbutyl)carbamoyl]butyl]carbamoyl}propanoic acid

• ChemBase ID: 3747
• Molecular Formular: C15H28N2O5
• Molecular Mass: 316.39322
• Monoisotopic Mass: 316.19982201
• SMILES: O[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)NCCC(C)C)CC(C)C
• Canonical SMILES: CC(C[C@@H](C(=O)NCCC(C)C)NC(=O)[C@H](CC(=O)O)O)C
• InChI: InChI=1S/C15H28N2O5/c1-9(2)5-6-16-14(21)11(7-10(3)4)17-15(22)12(18)8-13(19)20/h9-12,18H,5-8H2,1-4H3,(H,16,21)(H,17,22)(H,19,20)/t11-,12-/m0/s1
• InChIKey: KBIWEWPGBHKYML-RYUDHWBXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-hydroxy-3-{[(1S)-3-methyl-1-[(3-methylbutyl)carbamoyl]butyl]carbamoyl}propanoic acid
• IUPAC Traditional name: (3S)-3-hydroxy-3-{[(1S)-3-methyl-1-[(3-methylbutyl)carbamoyl]butyl]carbamoyl}propanoic acid
• Synonyms: N-[1-Hydroxycarboxyethyl-Carbonyl]Leucylamino-2-Methyl-Butane

Database IDs

• PubChem SID: 46505427; 160967185
• PubChem CID: 5288147

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.245084
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -0.64451313
• LogD (pH = 7.4): -2.3706822
• Log P: 0.6316013
• Molar Refractivity: 80.9873 cm^3
• Polarizability: 31.995731 Å^3
• Polar Surface Area: 115.73 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.47
• LOG S: -2.12
• Solubility (Water): 2.42e+00 g/l

DETAILS

DrugBank - DB04126

Drug information: experimental