4-nitrophenyl 2-[(2S)-2-[(2R)-2-{[(tert-butoxy)carbonyl]amino}-3-(4-{[(tert-butoxy)carbonyl]oxy}phenyl)propanamido]propanamido]acetate

• ChemBase ID: 184721
• Molecular Formular: C30H38N4O11
• Molecular Mass: 630.64292
• Monoisotopic Mass: 630.25370806
• SMILES: [N+](=O)(c1ccc(OC(=O)CNC(=O)[C@@H](NC(=O)[C@H](NC(=O)OC(C)(C)C)Cc2ccc(OC(=O)OC(C)(C)C)cc2)C)cc1)[O-]
• Canonical SMILES: O=C(OC(C)(C)C)N[C@@H](C(=O)N[C@H](C(=O)NCC(=O)Oc1ccc(cc1)[N+](=O)[O-])C)Cc1ccc(cc1)OC(=O)OC(C)(C)C
• InChI: InChI=1S/C30H38N4O11/c1-18(25(36)31-17-24(35)42-21-14-10-20(11-15-21)34(40)41)32-26(37)23(33-27(38)44-29(2,3)4)16-19-8-12-22(13-9-19)43-28(39)45-30(5,6)7/h8-15,18,23H,16-17H2,1-7H3,(H,31,36)(H,32,37)(H,33,38)/t18-,23+/m0/s1
• InChIKey: KVGORKXBCAATDP-FDDCHVKYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-nitrophenyl 2-[(2S)-2-[(2R)-2-{[(tert-butoxy)carbonyl]amino}-3-(4-{[(tert-butoxy)carbonyl]oxy}phenyl)propanamido]propanamido]acetate
• IUPAC Traditional name: 4-nitrophenyl 2-[(2S)-2-[(2R)-2-[(tert-butoxycarbonyl)amino]-3-{4-[(tert-butoxycarbonyl)oxy]phenyl}propanamido]propanamido]acetate

Database IDs

• PubChem SID: 164240631
• PubChem CID: 16396067

CALCULATED PROPERTIES

• Acid pKa: 11.307074
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): 3.952258
• LogD (pH = 7.4): 3.952211
• Log P: 3.9522586
• Molar Refractivity: 158.5232 cm^3
• Polarizability: 61.628944 Å^3
• Polar Surface Area: 204.18 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: D-isomer
• Classification: Rare Derivatives of Natural Compounds