2-(1-{1-[(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-methylbutanoyl]piperidin-4-yl}-N-methylformamido)acetic acid

• ChemBase ID: 203928
• Molecular Formular: C19H33N3O6
• Molecular Mass: 399.48182
• Monoisotopic Mass: 399.23693579
• SMILES: C(=O)(N1CCC(C(=O)N(CC(=O)O)C)CC1)[C@@H](NC(=O)OC(C)(C)C)C(C)C
• Canonical SMILES: CC([C@@H](C(=O)N1CCC(CC1)C(=O)N(CC(=O)O)C)NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C19H33N3O6/c1-12(2)15(20-18(27)28-19(3,4)5)17(26)22-9-7-13(8-10-22)16(25)21(6)11-14(23)24/h12-13,15H,7-11H2,1-6H3,(H,20,27)(H,23,24)/t15-/m0/s1
• InChIKey: VWDHVZBNVBDTKU-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-{1-[(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-methylbutanoyl]piperidin-4-yl}-N-methylformamido)acetic acid
• IUPAC Traditional name: (1-{1-[(2S)-2-[(tert-butoxycarbonyl)amino]-3-methylbutanoyl]piperidin-4-yl}-N-methylformamido)acetic acid

Database IDs

• PubChem SID: 164259838
• PubChem CID: 7091623

CALCULATED PROPERTIES

• Acid pKa: 3.7801566
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0885838
• LogD (pH = 7.4): -2.6385958
• Log P: 0.63279426
• Molar Refractivity: 102.0636 cm^3
• Polarizability: 39.95216 Å^3
• Polar Surface Area: 116.25 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds