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

• ChemBase ID: 203872
• Molecular Formular: C23H38N4O9
• Molecular Mass: 514.56922
• Monoisotopic Mass: 514.26387882
• SMILES: C([C@H](NC(=O)C1CCN(C(=O)[C@@H](NC(=O)OC(C)(C)C)C(CC)C)CC1)C(=O)O)(C(=O)O)CC(=O)N
• Canonical SMILES: CCC([C@@H](C(=O)N1CCC(CC1)C(=O)N[C@@H](C(C(=O)O)CC(=O)N)C(=O)O)NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C23H38N4O9/c1-6-12(2)16(26-22(35)36-23(3,4)5)19(30)27-9-7-13(8-10-27)18(29)25-17(21(33)34)14(20(31)32)11-15(24)28/h12-14,16-17H,6-11H2,1-5H3,(H2,24,28)(H,25,29)(H,26,35)(H,31,32)(H,33,34)/t12?,14?,16-,17-/m0/s1
• InChIKey: IVAXVIUIJDSBRM-KNHPQMQCSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259782
• PubChem CID: 16400981

CALCULATED PROPERTIES

• Acid pKa: 3.4743652
• H Acceptors: 8
• H Donor: 5
• LogD (pH = 5.5): -2.7210245
• LogD (pH = 7.4): -5.7266307
• Log P: -0.35899022
• Molar Refractivity: 124.9603 cm^3
• Polarizability: 49.19846 Å^3
• Polar Surface Area: 205.43 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds