methyl (3S)-3-{[(tert-butoxy)carbonyl]amino}-4-oxopentanoate

• ChemBase ID: 5336
• Molecular Formular: C11H19NO5
• Molecular Mass: 245.27226
• Monoisotopic Mass: 245.12632271
• SMILES: CC(C)(C)OC(=O)N[C@H](C(=O)C)CC(=O)OC
• Canonical SMILES: COC(=O)C[C@@H](C(=O)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C11H19NO5/c1-7(13)8(6-9(14)16-5)12-10(15)17-11(2,3)4/h8H,6H2,1-5H3,(H,12,15)/t8-/m0/s1
• InChIKey: QKEQESWFLCEUCV-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (3S)-3-{[(tert-butoxy)carbonyl]amino}-4-oxopentanoate
• IUPAC Traditional name: methyl (3S)-3-[(tert-butoxycarbonyl)amino]-4-oxopentanoate
• Synonyms: methyl (3S)-3-[(tert-butoxycarbonyl)amino]-4-oxopentanoate

Database IDs

• PubChem SID: 99444167; 160968765
• PubChem CID: 46937089

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.480118
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.74709374
• LogD (pH = 7.4): 0.74709344
• Log P: 0.74709374
• Molar Refractivity: 59.7259 cm^3
• Polarizability: 23.8425 Å^3
• Polar Surface Area: 81.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.35
• LOG S: -2.05
• Solubility (Water): 2.18e+00 g/l

DETAILS

DrugBank - DB07696

Drug information: experimental