(2S)-2-(3-carboxypropanamido)pentanoic acid

• ChemBase ID: 6164
• Molecular Formular: C9H15NO5
• Molecular Mass: 217.2191
• Monoisotopic Mass: 217.09502259
• SMILES: [C@@H](C(=O)O)(CCC)NC(=O)CCC(=O)O
• Canonical SMILES: CCC[C@@H](C(=O)O)NC(=O)CCC(=O)O
• InChI: InChI=1S/C9H15NO5/c1-2-3-6(9(14)15)10-7(11)4-5-8(12)13/h6H,2-5H2,1H3,(H,10,11)(H,12,13)(H,14,15)/t6-/m0/s1
• InChIKey: HRAPDLBXHOBAKA-LURJTMIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(3-carboxypropanamido)pentanoic acid
• IUPAC Traditional name: (2S)-2-(3-carboxypropanamido)pentanoic acid
• Synonyms: N-(3-CARBOXYPROPANOYL)-L-NORVALINE

Database IDs

• PubChem SID: 160969589; 99445025
• PubChem CID: 6852189

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6378074
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.8852582
• LogD (pH = 7.4): -6.1592946
• Log P: 0.032089096
• Molar Refractivity: 49.9594 cm^3
• Polarizability: 19.739775 Å^3
• Polar Surface Area: 103.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -0.1
• LOG S: -1.36
• Solubility (Water): 9.55e+00 g/l

DETAILS

DrugBank - DB08554

Drug information: experimental