benzyl (2S)-2-{[(tert-butoxy)carbonyl](cyclopropyl)amino}propanoate

• ChemBase ID: 296071
• Molecular Formular: C18H25NO4
• Molecular Mass: 319.3954
• Monoisotopic Mass: 319.17835829
• SMILES: C(c1ccccc1)OC(=O)[C@@H](N(C(=O)OC(C)(C)C)C1CC1)C
• Canonical SMILES: C[C@H](N(C(=O)OC(C)(C)C)C1CC1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C18H25NO4/c1-13(16(20)22-12-14-8-6-5-7-9-14)19(15-10-11-15)17(21)23-18(2,3)4/h5-9,13,15H,10-12H2,1-4H3/t13-/m0/s1
• InChIKey: KRQPCZKCAZIODC-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl (2S)-2-{[(tert-butoxy)carbonyl](cyclopropyl)amino}propanoate
• IUPAC Traditional name: benzyl (2S)-2-[(tert-butoxycarbonyl)(cyclopropyl)amino]propanoate
• Synonyms: N-Boc-(S)-cyclopropylalanine benzyl ester; N-Boc-(S)环丙丙氨酸苄酯

Database IDs

• CAS Number: 406681-37-6
• MDL Number: MFCD08060934
• PubChem SID: 180681602
• PubChem CID: 21134475

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4729939
• LogD (pH = 7.4): 3.4729939
• Log P: 3.4729939
• Molar Refractivity: 86.8599 cm^3
• Polarizability: 34.367626 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 52-54°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 95%