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

• ChemBase ID: 202254
• Molecular Formular: C25H36N4O7
• Molecular Mass: 504.57594
• Monoisotopic Mass: 504.25839951
• SMILES: C(=O)(N1CCC(C(=O)N[C@H](C(=O)O)CCC(=O)N)CC1)[C@@H](NC(=O)OC(C)(C)C)Cc1ccccc1
• Canonical SMILES: NC(=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/C25H36N4O7/c1-25(2,3)36-24(35)28-19(15-16-7-5-4-6-8-16)22(32)29-13-11-17(12-14-29)21(31)27-18(23(33)34)9-10-20(26)30/h4-8,17-19H,9-15H2,1-3H3,(H2,26,30)(H,27,31)(H,28,35)(H,33,34)/t18-,19-/m0/s1
• InChIKey: XWAQICCXHSLJBL-OALUTQOASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258164
• PubChem CID: 16400047

CALCULATED PROPERTIES

• Acid pKa: 3.686665
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -1.2251147
• LogD (pH = 7.4): -2.7241948
• Log P: 0.5866203
• Molar Refractivity: 129.8968 cm^3
• Polarizability: 50.745647 Å^3
• Polar Surface Area: 168.13 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds