(3S)-3-{[(tert-butoxy)carbonyl]amino}-3-(1H-indol-3-yl)propanoic acid

• ChemBase ID: 807726
• Molecular Formular: C16H20N2O4
• Molecular Mass: 304.341
• Monoisotopic Mass: 304.14230713
• SMILES: C(=O)(C[C@@H](c1c[nH]c2c1cccc2)NC(=O)OC(C)(C)C)O
• Canonical SMILES: OC(=O)C[C@@H](c1c[nH]c2c1cccc2)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C16H20N2O4/c1-16(2,3)22-15(21)18-13(8-14(19)20)11-9-17-12-7-5-4-6-10(11)12/h4-7,9,13,17H,8H2,1-3H3,(H,18,21)(H,19,20)/t13-/m0/s1
• InChIKey: ACFZFWHFADENPQ-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-{[(tert-butoxy)carbonyl]amino}-3-(1H-indol-3-yl)propanoic acid
• IUPAC Traditional name: (3S)-3-[(tert-butoxycarbonyl)amino]-3-(1H-indol-3-yl)propanoic acid
• Synonyms: (S)-3-TERT-BUTOXYCARBONYLAMINO-3-(1H-INDOL-3-YL)-PROPIONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 4.5682373
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.485911
• LogD (pH = 7.4): -0.28837276
• Log P: 2.4646368
• Molar Refractivity: 80.9451 cm^3
• Polarizability: 32.671417 Å^3
• Polar Surface Area: 91.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%