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

• ChemBase ID: 203613
• Molecular Formular: C21H37N3O6
• Molecular Mass: 427.53498
• Monoisotopic Mass: 427.26823592
• SMILES: C(=O)(N1CCC(C(=O)N[C@H](C(=O)O)C(C)C)CC1)[C@@H](NC(=O)OC(C)(C)C)C(C)C
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)N1CCC(CC1)C(=O)N[C@H](C(=O)O)C(C)C)C(C)C
• InChI: InChI=1S/C21H37N3O6/c1-12(2)15(23-20(29)30-21(5,6)7)18(26)24-10-8-14(9-11-24)17(25)22-16(13(3)4)19(27)28/h12-16H,8-11H2,1-7H3,(H,22,25)(H,23,29)(H,27,28)/t15-,16-/m0/s1
• InChIKey: DDBGUDLYNNOSQR-HOTGVXAUSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259523
• PubChem CID: 7091528

CALCULATED PROPERTIES

• Acid pKa: 3.8755312
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.23604235
• LogD (pH = 7.4): -1.3607073
• Log P: 1.8653777
• Molar Refractivity: 110.6564 cm^3
• Polarizability: 43.608368 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