(2R)-3-methyl-1-phenylbutan-2-yl N-[(2S)-1-oxohexan-2-yl]carbamate

• ChemBase ID: 5234
• Molecular Formular: C18H27NO3
• Molecular Mass: 305.41188
• Monoisotopic Mass: 305.19909373
• SMILES: CCCC[C@H](NC(=O)O[C@H](Cc1ccccc1)C(C)C)C=O
• Canonical SMILES: CCCC[C@H](NC(=O)O[C@@H](C(C)C)Cc1ccccc1)C=O
• InChI: InChI=1S/C18H27NO3/c1-4-5-11-16(13-20)19-18(21)22-17(14(2)3)12-15-9-7-6-8-10-15/h6-10,13-14,16-17H,4-5,11-12H2,1-3H3,(H,19,21)/t16-,17+/m0/s1
• InChIKey: ZLZXUNHJWVLGTE-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-3-methyl-1-phenylbutan-2-yl N-[(2S)-1-oxohexan-2-yl]carbamate
• IUPAC Traditional name: (2R)-3-methyl-1-phenylbutan-2-yl N-[(2S)-1-oxohexan-2-yl]carbamate
• Synonyms: (1R)-2-METHYL-1-(PHENYLMETHYL)PROPYL[(1S)-1-FORMYLPENTYL]CARBAMATE

Database IDs

• PubChem SID: 160968663; 99444063
• PubChem CID: 10062713

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.01361
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.4296746
• LogD (pH = 7.4): 4.429674
• Log P: 4.4296746
• Molar Refractivity: 87.1473 cm^3
• Polarizability: 34.39762 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.7
• LOG S: -4.5
• Solubility (Water): 9.58e-03 g/l

DETAILS

DrugBank - DB07592

Drug information: experimental