(2R)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-5-(1-nitrocarbamimidamido)pentanoic acid

• ChemBase ID: 38734
• Molecular Formular: C21H23N5O6
• Molecular Mass: 441.43722
• Monoisotopic Mass: 441.16483348
• SMILES: N(C(=N)NCCC[C@H](C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)[N+](=O)[O-]
• Canonical SMILES: O=C(N[C@@H](C(=O)O)CCCNC(=N)N[N+](=O)[O-])OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C21H23N5O6/c22-20(25-26(30)31)23-11-5-10-18(19(27)28)24-21(29)32-12-17-15-8-3-1-6-13(15)14-7-2-4-9-16(14)17/h1-4,6-9,17-18H,5,10-12H2,(H,24,29)(H,27,28)(H3,22,23,25)/t18-/m1/s1
• InChIKey: RXMHIKWOZKQXCJ-GOSISDBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-5-(1-nitrocarbamimidamido)pentanoic acid
• IUPAC Traditional name: (2R)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-5-(1-nitrocarbamimidamido)pentanoic acid
• Synonyms: Fmoc-Nw-nitro-D-arginine

Database IDs

• MDL Number: MFCD02682438
• PubChem SID: 161002041
• PubChem CID: 15940437

CALCULATED PROPERTIES

• Acid pKa: 3.5651166
• H Acceptors: 8
• H Donor: 5
• LogD (pH = 5.5): 0.8482721
• LogD (pH = 7.4): -0.36346248
• Log P: 0.9227528
• Molar Refractivity: 124.9892 cm^3
• Polarizability: 44.40062 Å^3
• Polar Surface Area: 169.36 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false