1-[(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-(1H-indol-3-yl)propanoyl]piperidine-4-carboxylic acid

• ChemBase ID: 207149
• Molecular Formular: C22H29N3O5
• Molecular Mass: 415.48276
• Monoisotopic Mass: 415.21072104
• SMILES: c1(c[nH]c2c1cccc2)C[C@@H](C(=O)N1CCC(C(=O)O)CC1)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)N1CCC(CC1)C(=O)O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C22H29N3O5/c1-22(2,3)30-21(29)24-18(12-15-13-23-17-7-5-4-6-16(15)17)19(26)25-10-8-14(9-11-25)20(27)28/h4-7,13-14,18,23H,8-12H2,1-3H3,(H,24,29)(H,27,28)/t18-/m0/s1
• InChIKey: IBKKEOYSFHLJFO-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-(1H-indol-3-yl)propanoyl]piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-[(2S)-2-[(tert-butoxycarbonyl)amino]-3-(1H-indol-3-yl)propanoyl]piperidine-4-carboxylic acid

Database IDs

• PubChem SID: 164263059
• PubChem CID: 1778189

CALCULATED PROPERTIES

• Acid pKa: 4.1324234
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.999158
• LogD (pH = 7.4): -0.69628334
• Log P: 2.3819945
• Molar Refractivity: 111.0733 cm^3
• Polarizability: 44.214073 Å^3
• Polar Surface Area: 111.73 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds