(2S)-3-[1-(2,4-dinitrophenyl)-1H-imidazol-4-yl]-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid

• ChemBase ID: 51893
• Molecular Formular: C27H21N5O8
• Molecular Mass: 543.48434
• Monoisotopic Mass: 543.13901266
• SMILES: c1([N+](=O)[O-])c(n2cnc(c2)C[C@H](NC(=O)OCC2c3c(c4c2cccc4)cccc3)C(=O)O)ccc([N+](=O)[O-])c1
• Canonical SMILES: O=C(N[C@H](C(=O)O)Cc1ncn(c1)c1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C27H21N5O8/c33-26(34)23(11-16-13-30(15-28-16)24-10-9-17(31(36)37)12-25(24)32(38)39)29-27(35)40-14-22-20-7-3-1-5-18(20)19-6-2-4-8-21(19)22/h1-10,12-13,15,22-23H,11,14H2,(H,29,35)(H,33,34)/t23-/m0/s1
• InChIKey: SADTWOVRWZDGHL-QHCPKHFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-[1-(2,4-dinitrophenyl)-1H-imidazol-4-yl]-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
• IUPAC Traditional name: (2S)-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
• Synonyms: (2S)-3-[1-(2,4-Dinitrophenyl)-1H-imidazol-4-yl]-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic; (2S)-3-[1-(2,4-dinitrophenyl)-1H-imidazol-4-yl]-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid

Database IDs

• CAS Number: 83999-94-4
• MDL Number: MFCD00077060
• PubChem SID: 162056656
• PubChem CID: 10578437

CALCULATED PROPERTIES

• Acid pKa: 3.0702567
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 2.139008
• LogD (pH = 7.4): 0.9697283
• Log P: 2.2200701
• Molar Refractivity: 151.2161 cm^3
• Polarizability: 54.46536 Å^3
• Polar Surface Area: 185.09 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%