(2S)-2-({1-[(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-methylbutanoyl]piperidin-4-yl}formamido)-2-phenylacetic acid

• ChemBase ID: 202541
• Molecular Formular: C24H35N3O6
• Molecular Mass: 461.5512
• Monoisotopic Mass: 461.25258586
• SMILES: C(=O)(N1CCC(C(=O)N[C@H](C(=O)O)c2ccccc2)CC1)[C@@H](NC(=O)OC(C)(C)C)C(C)C
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)N1CCC(CC1)C(=O)N[C@@H](c1ccccc1)C(=O)O)C(C)C
• InChI: InChI=1S/C24H35N3O6/c1-15(2)18(26-23(32)33-24(3,4)5)21(29)27-13-11-17(12-14-27)20(28)25-19(22(30)31)16-9-7-6-8-10-16/h6-10,15,17-19H,11-14H2,1-5H3,(H,25,28)(H,26,32)(H,30,31)/t18-,19-/m0/s1
• InChIKey: FAZBJLGAXZYGDU-OALUTQOASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-({1-[(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-methylbutanoyl]piperidin-4-yl}formamido)-2-phenylacetic acid
• IUPAC Traditional name: (S)-({1-[(2S)-2-[(tert-butoxycarbonyl)amino]-3-methylbutanoyl]piperidin-4-yl}formamido)(phenyl)acetic acid

Database IDs

• PubChem SID: 164258451
• PubChem CID: 16400215

CALCULATED PROPERTIES

• Acid pKa: 3.7056599
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.5521984
• LogD (pH = 7.4): -0.95764196
• Log P: 2.3455477
• Molar Refractivity: 121.5248 cm^3
• Polarizability: 47.637283 Å^3
• Polar Surface Area: 125.04 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds