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

• ChemBase ID: 203792
• Molecular Formular: C16H27N3O6
• Molecular Mass: 357.40208
• Monoisotopic Mass: 357.1899856
• SMILES: C(=O)(N1CCC(C(=O)NCC(=O)O)CC1)[C@@H](NC(=O)OC(C)(C)C)C
• Canonical SMILES: C[C@@H](C(=O)N1CCC(CC1)C(=O)NCC(=O)O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C16H27N3O6/c1-10(18-15(24)25-16(2,3)4)14(23)19-7-5-11(6-8-19)13(22)17-9-12(20)21/h10-11H,5-9H2,1-4H3,(H,17,22)(H,18,24)(H,20,21)/t10-/m0/s1
• InChIKey: LMWQLJBNBSEMDH-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259702
• PubChem CID: 6351868

CALCULATED PROPERTIES

• Acid pKa: 3.6973376
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.2797675
• LogD (pH = 7.4): -3.7849257
• Log P: -0.478377
• Molar Refractivity: 88.1713 cm^3
• Polarizability: 34.47969 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