2-[2-(2-{[(tert-butoxy)carbonyl]amino}-3-{4-[(2,2-dimethylpropanoyl)oxy]phenyl}propanamido)-3-methylpentanamido]-4-carbamoylbutanoic acid

• ChemBase ID: 182507
• Molecular Formular: C30H46N4O9
• Molecular Mass: 606.70764
• Monoisotopic Mass: 606.32647907
• SMILES: C(=O)(NC(C(=O)O)CCC(=O)N)C(NC(=O)C(NC(=O)OC(C)(C)C)Cc1ccc(OC(=O)C(C)(C)C)cc1)C(CC)C
• Canonical SMILES: CCC(C(C(=O)NC(C(=O)O)CCC(=O)N)NC(=O)C(Cc1ccc(cc1)OC(=O)C(C)(C)C)NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C30H46N4O9/c1-9-17(2)23(25(37)32-20(26(38)39)14-15-22(31)35)34-24(36)21(33-28(41)43-30(6,7)8)16-18-10-12-19(13-11-18)42-27(40)29(3,4)5/h10-13,17,20-21,23H,9,14-16H2,1-8H3,(H2,31,35)(H,32,37)(H,33,41)(H,34,36)(H,38,39)
• InChIKey: CMZZQMLGUMWKBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(2-{[(tert-butoxy)carbonyl]amino}-3-{4-[(2,2-dimethylpropanoyl)oxy]phenyl}propanamido)-3-methylpentanamido]-4-carbamoylbutanoic acid
• IUPAC Traditional name: 2-(2-{2-[(tert-butoxycarbonyl)amino]-3-{4-[(2,2-dimethylpropanoyl)oxy]phenyl}propanamido}-3-methylpentanamido)-4-carbamoylbutanoic acid

Database IDs

• PubChem SID: 164238417
• PubChem CID: 3470462

CALCULATED PROPERTIES

• Acid pKa: 3.881202
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): 1.4516182
• LogD (pH = 7.4): -0.14776836
• Log P: 3.0754423
• Molar Refractivity: 155.6281 cm^3
• Polarizability: 61.44146 Å^3
• Polar Surface Area: 203.22 Å^2
• Rotatable Bonds: 18
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Stereoisomers & Conformers
• Classification: Rare Derivatives of Natural Compounds