(2S)-5-(tert-butoxy)-4-[(tert-butoxy)carbonyl]-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-5-oxopentanoic acid

• ChemBase ID: 38760
• Molecular Formular: C29H35NO8
• Molecular Mass: 525.5901
• Monoisotopic Mass: 525.23626709
• SMILES: [C@H](CC(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)(C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
• Canonical SMILES: O=C(N[C@H](C(=O)O)CC(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C29H35NO8/c1-28(2,3)37-25(33)21(26(34)38-29(4,5)6)15-23(24(31)32)30-27(35)36-16-22-19-13-9-7-11-17(19)18-12-8-10-14-20(18)22/h7-14,21-23H,15-16H2,1-6H3,(H,30,35)(H,31,32)/t23-/m0/s1
• InChIKey: XJRUHYXXHXECDI-QHCPKHFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-5-(tert-butoxy)-4-[(tert-butoxy)carbonyl]-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-5-oxopentanoic acid
• IUPAC Traditional name: (2S)-5-(tert-butoxy)-4-(tert-butoxycarbonyl)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-5-oxopentanoic acid
• Synonyms: (3S)-3-[[(9H-Fluoren-9-ylmethoxy)carbonyl]amino]-1,1,3-propanetricarboxylic Acid 1,1-Bis(1,1-dimethylethyl) Ester; (S)-3-[[(9H-Fluoren-9-ylmethoxy)carbonyl]amino]-1,1,3-propanetricarboxylic Acid 1,1-Bis(1,1-dimethylethyl) Ester; Fmoc-Gla(OtBu)2-OH; N-Fmoc-L-γ-carboxyglutamic Acid γ,γ-Di-t-butyl Ester; Fmoc-Gla(OtBu)2-OH

Database IDs

• CAS Number: 111662-64-7
• MDL Number: MFCD00038770
• PubChem SID: 161002067
• PubChem CID: 11584494

CALCULATED PROPERTIES

• Acid pKa: 3.8000472
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.5910692
• LogD (pH = 7.4): 2.0308583
• Log P: 4.826553
• Molar Refractivity: 138.8086 cm^3
• Polarizability: 55.801395 Å^3
• Polar Surface Area: 128.23 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

DETAILS

Toronto Research Chemicals - F625010

A protected L-γ-Carboxyglutamic Acid.