(2S)-2-[(ethoxycarbonyl)amino]-4-methylpentanoic acid

• ChemBase ID: 4495
• Molecular Formular: C9H17NO4
• Molecular Mass: 203.23558
• Monoisotopic Mass: 203.11575803
• SMILES: CCOC(=O)N[C@H](C(=O)O)CC(C)C
• Canonical SMILES: CCOC(=O)N[C@H](C(=O)O)CC(C)C
• InChI: InChI=1S/C9H17NO4/c1-4-14-9(13)10-7(8(11)12)5-6(2)3/h6-7H,4-5H2,1-3H3,(H,10,13)(H,11,12)/t7-/m0/s1
• InChIKey: WJYLMMNPQWEDQG-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(ethoxycarbonyl)amino]-4-methylpentanoic acid
• IUPAC Traditional name: (2S)-2-[(ethoxycarbonyl)amino]-4-methylpentanoic acid
• Synonyms: N-(ethoxycarbonyl)-L-leucine

Database IDs

• PubChem SID: 99443310; 160967927
• PubChem CID: 10631973

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0677123
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.025754057
• LogD (pH = 7.4): -1.6486094
• Log P: 1.4703445
• Molar Refractivity: 49.9869 cm^3
• Polarizability: 19.816086 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.25
• LOG S: -1.21
• Solubility (Water): 1.26e+01 g/l

DETAILS

DrugBank - DB06839

Drug information: experimental