(2S)-2-{[(1r,4r)-4-{[(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-methylbutanamido]methyl}cyclohexyl]formamido}pentanedioic acid

• ChemBase ID: 212094
• Molecular Formular: C23H39N3O8
• Molecular Mass: 485.57106
• Monoisotopic Mass: 485.27371522
• SMILES: C(=O)(N[C@H](C(=O)NC[C@H]1CC[C@H](C(=O)N[C@H](C(=O)O)CCC(=O)O)CC1)C(C)C)OC(C)(C)C
• Canonical SMILES: OC(=O)CC[C@@H](C(=O)O)NC(=O)[C@@H]1CC[C@H](CC1)CNC(=O)[C@H](C(C)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C23H39N3O8/c1-13(2)18(26-22(33)34-23(3,4)5)20(30)24-12-14-6-8-15(9-7-14)19(29)25-16(21(31)32)10-11-17(27)28/h13-16,18H,6-12H2,1-5H3,(H,24,30)(H,25,29)(H,26,33)(H,27,28)(H,31,32)/t14-,15-,16-,18-/m0/s1
• InChIKey: LSNUOLLEUCBRTQ-OVWQWFNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(1r,4r)-4-{[(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-methylbutanamido]methyl}cyclohexyl]formamido}pentanedioic acid
• IUPAC Traditional name: (2S)-2-{[(1r,4r)-4-{[(2S)-2-[(tert-butoxycarbonyl)amino]-3-methylbutanamido]methyl}cyclohexyl]formamido}pentanedioic acid

Database IDs

• PubChem SID: 164268004
• PubChem CID: 16404246

CALCULATED PROPERTIES

• Acid pKa: 3.6700485
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): -1.2432309
• LogD (pH = 7.4): -4.5369587
• Log P: 1.6649728
• Molar Refractivity: 121.1575 cm^3
• Polarizability: 47.891544 Å^3
• Polar Surface Area: 171.13 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds