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

• ChemBase ID: 206826
• Molecular Formular: C20H34N4O7
• Molecular Mass: 442.50656
• Monoisotopic Mass: 442.24274945
• SMILES: C(=O)(N1CCC(C(=O)NCC(=O)NCC(=O)O)CC1)[C@@H](NC(=O)OC(C)(C)C)C(C)C
• Canonical SMILES: CC([C@@H](C(=O)N1CCC(CC1)C(=O)NCC(=O)NCC(=O)O)NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C20H34N4O7/c1-12(2)16(23-19(30)31-20(3,4)5)18(29)24-8-6-13(7-9-24)17(28)22-10-14(25)21-11-15(26)27/h12-13,16H,6-11H2,1-5H3,(H,21,25)(H,22,28)(H,23,30)(H,26,27)/t16-/m0/s1
• InChIKey: WQGXQYKZNLCOCC-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262736
• PubChem CID: 16401701

CALCULATED PROPERTIES

• Acid pKa: 3.6248307
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -2.5675735
• LogD (pH = 7.4): -4.0303826
• Log P: -0.696165
• Molar Refractivity: 109.9704 cm^3
• Polarizability: 43.075493 Å^3
• Polar Surface Area: 154.14 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds