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

• ChemBase ID: 203042
• Molecular Formular: C20H35N3O6
• Molecular Mass: 413.5084
• Monoisotopic Mass: 413.25258586
• SMILES: C(=O)(N1CCC(C(=O)N(CC(=O)O)C)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(CC(=O)O)C)NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C20H35N3O6/c1-13(2)11-15(21-19(28)29-20(3,4)5)18(27)23-9-7-14(8-10-23)17(26)22(6)12-16(24)25/h13-15H,7-12H2,1-6H3,(H,21,28)(H,24,25)/t15-/m0/s1
• InChIKey: JJMMMYHFAVKQTR-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258952
• PubChem CID: 7091335

CALCULATED PROPERTIES

• Acid pKa: 3.7801569
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.72196895
• LogD (pH = 7.4): -2.2719808
• Log P: 0.9994092
• Molar Refractivity: 106.7416 cm^3
• Polarizability: 41.779587 Å^3
• Polar Surface Area: 116.25 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds