(2R)-2-{[(tert-butoxy)carbonyl]amino}-3-(4-propylphenyl)propanoic acid

• ChemBase ID: 809281
• Molecular Formular: C17H25NO4
• Molecular Mass: 307.3847
• Monoisotopic Mass: 307.17835829
• SMILES: C(=O)([C@@H](Cc1ccc(cc1)CCC)NC(=O)OC(C)(C)C)O
• Canonical SMILES: CCCc1ccc(cc1)C[C@H](C(=O)O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C17H25NO4/c1-5-6-12-7-9-13(10-8-12)11-14(15(19)20)18-16(21)22-17(2,3)4/h7-10,14H,5-6,11H2,1-4H3,(H,18,21)(H,19,20)/t14-/m1/s1
• InChIKey: KGONVSBCDCDIKR-CQSZACIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-{[(tert-butoxy)carbonyl]amino}-3-(4-propylphenyl)propanoic acid
• IUPAC Traditional name: (2R)-2-[(tert-butoxycarbonyl)amino]-3-(4-propylphenyl)propanoic acid
• Synonyms: (2R)-2-[(TERT-BUTOXY)CARBONYLAMINO]-3-[4-(METHYLETHYL)PHENYL]PROPANOIC ACID

Database IDs

• CAS Number: 261380-36-3

CALCULATED PROPERTIES

• Acid pKa: 4.0569863
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.5174181
• LogD (pH = 7.4): 0.84679353
• Log P: 3.9722712
• Molar Refractivity: 84.2325 cm^3
• Polarizability: 32.92947 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%