(2S)-2-[(2S)-4-(benzyloxy)-2-{[(benzyloxy)carbonyl]amino}-4-oxobutanamido]pentanedioic acid

• ChemBase ID: 188176
• Molecular Formular: C24H26N2O9
• Molecular Mass: 486.47124
• Monoisotopic Mass: 486.16383042
• SMILES: C(=O)(N[C@H](C(=O)O)CCC(=O)O)[C@H](CC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1
• Canonical SMILES: OC(=O)CC[C@@H](C(=O)O)NC(=O)[C@@H](NC(=O)OCc1ccccc1)CC(=O)OCc1ccccc1
• InChI: InChI=1S/C24H26N2O9/c27-20(28)12-11-18(23(31)32)25-22(30)19(13-21(29)34-14-16-7-3-1-4-8-16)26-24(33)35-15-17-9-5-2-6-10-17/h1-10,18-19H,11-15H2,(H,25,30)(H,26,33)(H,27,28)(H,31,32)/t18-,19-/m0/s1
• InChIKey: PAGXUVNTBODOJJ-OALUTQOASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(2S)-4-(benzyloxy)-2-{[(benzyloxy)carbonyl]amino}-4-oxobutanamido]pentanedioic acid
• IUPAC Traditional name: (2S)-2-[(2S)-4-(benzyloxy)-2-{[(benzyloxy)carbonyl]amino}-4-oxobutanamido]pentanedioic acid

Database IDs

• PubChem SID: 164244086
• PubChem CID: 16396993

CALCULATED PROPERTIES

• Acid pKa: 3.132983
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -2.055345
• LogD (pH = 7.4): -4.797654
• Log P: 1.922785
• Molar Refractivity: 119.6822 cm^3
• Polarizability: 47.07766 Å^3
• Polar Surface Area: 168.33 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds