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(2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-5-(1-nitrocarbamimidamido)pentanoic acid
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ChemBase ID:
38735
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Molecular Formular:
C21H23N5O6
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Molecular Mass:
441.43722
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Monoisotopic Mass:
441.16483348
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SMILES and InChIs
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-/m0/s1
InChIKey:
RXMHIKWOZKQXCJ-SFHVURJKSA-N
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Cite this record
CBID:38735 http://www.chembase.cn/molecule-38735.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-5-(1-nitrocarbamimidamido)pentanoic acid
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IUPAC Traditional name
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(2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-5-(1-nitrocarbamimidamido)pentanoic acid
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Synonyms
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Nα-Fmoc-Nω-nitro-L-arginine
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Fmoc-Arg(NO2)-OH
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Fmoc-Nw-nitro-L-arginine
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Nα-Fmoc-Nω-硝基-L-精氨酸
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CAS Number
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MDL Number
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Beilstein Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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3.5651166
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H Acceptors
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8
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H Donor
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5
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LogD (pH = 5.5)
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0.8482721
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LogD (pH = 7.4)
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-0.36346248
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Log P
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0.9227528
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Molar Refractivity
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124.9892 cm3
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Polarizability
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44.40062 Å3
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Polar Surface Area
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169.36 Å2
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Rotatable Bonds
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10
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Lipinski's Rule of Five
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true
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DETAILS
DETAILS
Sigma Aldrich
PATENTS
PATENTS
PubChem Patent
Google Patent