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

• ChemBase ID: 202825
• Molecular Formular: C25H34N4O6
• Molecular Mass: 486.56066
• Monoisotopic Mass: 486.24783483
• SMILES: c1(c[nH]c2c1cccc2)C[C@H](NC(=O)C1CCN(C(=O)[C@@H](NC(=O)OC(C)(C)C)C)CC1)C(=O)O
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)N1CCC(CC1)C(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2)C
• InChI: InChI=1S/C25H34N4O6/c1-15(27-24(34)35-25(2,3)4)22(31)29-11-9-16(10-12-29)21(30)28-20(23(32)33)13-17-14-26-19-8-6-5-7-18(17)19/h5-8,14-16,20,26H,9-13H2,1-4H3,(H,27,34)(H,28,30)(H,32,33)/t15-,20-/m0/s1
• InChIKey: BNSYMYAJEYRTLS-YWZLYKJASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258735
• PubChem CID: 16400379

CALCULATED PROPERTIES

• Acid pKa: 3.9423327
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 0.2805451
• LogD (pH = 7.4): -1.345737
• Log P: 1.8454756
• Molar Refractivity: 128.3707 cm^3
• Polarizability: 50.969223 Å^3
• Polar Surface Area: 140.83 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds