oxalic acid tert-butyl (2R)-2-[(2R)-2-[(2R)-2-amino-3-(1H-indol-3-yl)propanamido]-3-methylbutanamido]-4-methylpentanoate

• ChemBase ID: 222230
• Molecular Formular: C28H42N4O8
• Molecular Mass: 562.65508
• Monoisotopic Mass: 562.30026432
• SMILES: C(=O)(N[C@@H](C(=O)OC(C)(C)C)CC(C)C)[C@H](NC(=O)[C@@H](Cc1c[nH]c2c1cccc2)N)C(C)C.C(=O)(C(=O)O)O
• Canonical SMILES: OC(=O)C(=O)O.CC(C[C@H](C(=O)OC(C)(C)C)NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](Cc1c[nH]c2c1cccc2)N)C
• InChI: InChI=1S/C26H40N4O4.C2H2O4/c1-15(2)12-21(25(33)34-26(5,6)7)29-24(32)22(16(3)4)30-23(31)19(27)13-17-14-28-20-11-9-8-10-18(17)20;3-1(4)2(5)6/h8-11,14-16,19,21-22,28H,12-13,27H2,1-7H3,(H,29,32)(H,30,31);(H,3,4)(H,5,6)/t19-,21-,22-;/m1./s1
• InChIKey: AUZZELHSHUHIKE-NCBCLDNOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: oxalic acid tert-butyl (2R)-2-[(2R)-2-[(2R)-2-amino-3-(1H-indol-3-yl)propanamido]-3-methylbutanamido]-4-methylpentanoate
• IUPAC Traditional name: oxalic acid tert-butyl (2R)-2-[(2R)-2-[(2R)-2-amino-3-(1H-indol-3-yl)propanamido]-3-methylbutanamido]-4-methylpentanoate

Database IDs

• PubChem SID: 164278140
• PubChem CID: 52994275

CALCULATED PROPERTIES

• Acid pKa: 12.386767
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 1.3378847
• LogD (pH = 7.4): 2.9964178
• Log P: 3.4447982
• Molar Refractivity: 132.0415 cm^3
• Polarizability: 53.38433 Å^3
• Polar Surface Area: 126.31 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: (COOH)2
• Description: Conformers
• Classification: Rare Derivatives of Natural Compounds