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

• ChemBase ID: 202573
• Molecular Formular: C17H29N3O6
• Molecular Mass: 371.42866
• Monoisotopic Mass: 371.20563566
• SMILES: C(=O)(N1CCC(C(=O)N[C@H](C(=O)O)C)CC1)[C@@H](NC(=O)OC(C)(C)C)C
• Canonical SMILES: C[C@@H](C(=O)N1CCC(CC1)C(=O)N[C@H](C(=O)O)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C17H29N3O6/c1-10(19-16(25)26-17(3,4)5)14(22)20-8-6-12(7-9-20)13(21)18-11(2)15(23)24/h10-12H,6-9H2,1-5H3,(H,18,21)(H,19,25)(H,23,24)/t10-,11-/m0/s1
• InChIKey: WYECHKCBURNQCS-QWRGUYRKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258483
• PubChem CID: 6351711

CALCULATED PROPERTIES

• Acid pKa: 3.7380066
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.6717155
• LogD (pH = 7.4): -3.1993794
• Log P: 0.09038724
• Molar Refractivity: 92.6652 cm^3
• Polarizability: 36.302017 Å^3
• Polar Surface Area: 125.04 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds