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

• ChemBase ID: 203200
• Molecular Formular: C21H36N4O7
• Molecular Mass: 456.53314
• Monoisotopic Mass: 456.25839951
• SMILES: C(=O)(N1CCC(C(=O)N[C@@H](CC(=O)N)C(=O)O)CC1)[C@@H](NC(=O)OC(C)(C)C)CC(C)C
• Canonical SMILES: CC(C[C@@H](C(=O)N1CCC(CC1)C(=O)N[C@H](C(=O)O)CC(=O)N)NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C21H36N4O7/c1-12(2)10-14(24-20(31)32-21(3,4)5)18(28)25-8-6-13(7-9-25)17(27)23-15(19(29)30)11-16(22)26/h12-15H,6-11H2,1-5H3,(H2,22,26)(H,23,27)(H,24,31)(H,29,30)/t14-,15-/m0/s1
• InChIKey: RMVJOURLGRAWJE-GJZGRUSLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259110
• PubChem CID: 16400595

CALCULATED PROPERTIES

• Acid pKa: 3.6094856
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -1.9904857
• LogD (pH = 7.4): -3.4439712
• Log P: -0.10425713
• Molar Refractivity: 114.1964 cm^3
• Polarizability: 44.899063 Å^3
• Polar Surface Area: 168.13 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds