4-(2-{[(tert-butoxy)carbonyl]amino}-3-phenylpropanamido)butanoic acid

• ChemBase ID: 237810
• Molecular Formular: C18H26N2O5
• Molecular Mass: 350.40944
• Monoisotopic Mass: 350.18417194
• SMILES: C(=O)(NC(C(=O)NCCCC(=O)O)Cc1ccccc1)OC(C)(C)C
• Canonical SMILES: OC(=O)CCCNC(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C18H26N2O5/c1-18(2,3)25-17(24)20-14(12-13-8-5-4-6-9-13)16(23)19-11-7-10-15(21)22/h4-6,8-9,14H,7,10-12H2,1-3H3,(H,19,23)(H,20,24)(H,21,22)
• InChIKey: MATKQBMBHKZQDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-{[(tert-butoxy)carbonyl]amino}-3-phenylpropanamido)butanoic acid
• IUPAC Traditional name: 4-{2-[(tert-butoxycarbonyl)amino]-3-phenylpropanamido}butanoic acid
• Synonyms: 4-(2-tert-Butoxycarbonylamino-3-phenyl-propionylamino)-butyric acid

Database IDs

• CAS Number: 112670-47-0
• MDL Number: MFCD06660500
• PubChem SID: 164293720
• PubChem CID: 3819814

CALCULATED PROPERTIES

• Acid pKa: 3.995333
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.4761402
• LogD (pH = 7.4): -1.1716379
• Log P: 1.9901031
• Molar Refractivity: 92.2472 cm^3
• Polarizability: 36.095287 Å^3
• Polar Surface Area: 104.73 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.342

Product Information

• Purity: 95%