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

• ChemBase ID: 202739
• Molecular Formular: C25H35N3O8
• Molecular Mass: 505.5607
• Monoisotopic Mass: 505.2424151
• SMILES: C(=O)(N1CCC(C(=O)N[C@H](C(=O)O)CCC(=O)O)CC1)[C@@H](NC(=O)OC(C)(C)C)Cc1ccccc1
• Canonical SMILES: OC(=O)CC[C@@H](C(=O)O)NC(=O)C1CCN(CC1)C(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C25H35N3O8/c1-25(2,3)36-24(35)27-19(15-16-7-5-4-6-8-16)22(32)28-13-11-17(12-14-28)21(31)26-18(23(33)34)9-10-20(29)30/h4-8,17-19H,9-15H2,1-3H3,(H,26,31)(H,27,35)(H,29,30)(H,33,34)/t18-,19-/m0/s1
• InChIKey: CUPFYPGKZTVAQJ-OALUTQOASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258649
• PubChem CID: 16400326

CALCULATED PROPERTIES

• Acid pKa: 3.478357
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -1.7492344
• LogD (pH = 7.4): -4.9065247
• Log P: 1.3935629
• Molar Refractivity: 128.0746 cm^3
• Polarizability: 50.081932 Å^3
• Polar Surface Area: 162.34 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds