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

• ChemBase ID: 59963
• Molecular Formular: C14H20N2O3
• Molecular Mass: 264.3202
• Monoisotopic Mass: 264.14739251
• SMILES: C(=O)(N[C@H](C(=O)N)Cc1ccccc1)OC(C)(C)C
• Canonical SMILES: NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C14H20N2O3/c1-14(2,3)19-13(18)16-11(12(15)17)9-10-7-5-4-6-8-10/h4-8,11H,9H2,1-3H3,(H2,15,17)(H,16,18)/t11-/m0/s1
• InChIKey: DHUPSFPAFRFQRO-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(1S)-1-carbamoyl-2-phenylethyl]carbamate
• IUPAC Traditional name: tert-butyl N-[(1S)-1-carbamoyl-2-phenylethyl]carbamate
• Synonyms: N-(tert-Butoxycarbonyl)-L-phenylalaninamide

Database IDs

• MDL Number: MFCD00272775
• PubChem SID: 162064726
• PubChem CID: 7020416

CALCULATED PROPERTIES

• Acid pKa: 13.6758995
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.7627698
• LogD (pH = 7.4): 1.7627696
• Log P: 1.7627698
• Molar Refractivity: 71.8115 cm^3
• Polarizability: 28.178907 Å^3
• Polar Surface Area: 81.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false