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

• ChemBase ID: 203292
• Molecular Formular: C20H34N4O7
• Molecular Mass: 442.50656
• Monoisotopic Mass: 442.24274945
• SMILES: C(=O)(N1CCC(C(=O)N[C@@H](CC(=O)N)C(=O)O)CC1)[C@@H](NC(=O)OC(C)(C)C)C(C)C
• Canonical SMILES: NC(=O)C[C@@H](C(=O)O)NC(=O)C1CCN(CC1)C(=O)[C@H](C(C)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C20H34N4O7/c1-11(2)15(23-19(30)31-20(3,4)5)17(27)24-8-6-12(7-9-24)16(26)22-13(18(28)29)10-14(21)25/h11-13,15H,6-10H2,1-5H3,(H2,21,25)(H,22,26)(H,23,30)(H,28,29)/t13-,15-/m0/s1
• InChIKey: MGCCXFLIDWNCIM-ZFWWWQNUSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259202
• PubChem CID: 16400654

CALCULATED PROPERTIES

• Acid pKa: 3.6094856
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -2.3571007
• LogD (pH = 7.4): -3.8105862
• Log P: -0.47087207
• Molar Refractivity: 109.5184 cm^3
• Polarizability: 43.075493 Å^3
• Polar Surface Area: 168.13 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds