benzyl N-[(1S)-1-carbamoyl-2-phenylethyl]carbamate

• ChemBase ID: 293613
• Molecular Formular: C17H18N2O3
• Molecular Mass: 298.33642
• Monoisotopic Mass: 298.13174245
• SMILES: O=C(OCc1ccccc1)N[C@@H](Cc1ccccc1)C(=O)N
• Canonical SMILES: O=C(N[C@H](C(=O)N)Cc1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C17H18N2O3/c18-16(20)15(11-13-7-3-1-4-8-13)19-17(21)22-12-14-9-5-2-6-10-14/h1-10,15H,11-12H2,(H2,18,20)(H,19,21)/t15-/m0/s1
• InChIKey: HHBOFAIEPRHUSR-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl N-[(1S)-1-carbamoyl-2-phenylethyl]carbamate
• IUPAC Traditional name: benzyl N-[(1S)-1-carbamoyl-2-phenylethyl]carbamate
• Synonyms: (S)-Benzyl (1-amino-1-oxo-3-phenylpropan-2-yl)carbamate

Database IDs

• CAS Number: 4801-80-3
• MDL Number: MFCD00077028
• PubChem SID: 180679144
• PubChem CID: 2755911

CALCULATED PROPERTIES

• Acid pKa: 13.541984
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.4332833
• LogD (pH = 7.4): 2.433283
• Log P: 2.4332833
• Molar Refractivity: 82.6185 cm^3
• Polarizability: 32.23411 Å^3
• Polar Surface Area: 81.42 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%