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

• ChemBase ID: 203661
• Molecular Formular: C20H35N3O6
• Molecular Mass: 413.5084
• Monoisotopic Mass: 413.25258586
• SMILES: C(=O)(N1CCC(C(=O)N[C@H](C(=O)O)C)CC1)[C@@H](NC(=O)OC(C)(C)C)C(CC)C
• Canonical SMILES: CCC([C@@H](C(=O)N1CCC(CC1)C(=O)N[C@H](C(=O)O)C)NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C20H35N3O6/c1-7-12(2)15(22-19(28)29-20(4,5)6)17(25)23-10-8-14(9-11-23)16(24)21-13(3)18(26)27/h12-15H,7-11H2,1-6H3,(H,21,24)(H,22,28)(H,26,27)/t12?,13-,15-/m0/s1
• InChIKey: PCGHWSZFMSNTBT-MHEXWIEDSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259571
• PubChem CID: 16400855

CALCULATED PROPERTIES

• Acid pKa: 3.7380066
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.3396516
• LogD (pH = 7.4): -1.8673156
• Log P: 1.4224511
• Molar Refractivity: 106.2618 cm^3
• Polarizability: 41.779587 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