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58111-94-7 molecular structure
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(2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-5-(1-nitrocarbamimidamido)pentanoic acid

ChemBase ID: 38735
Molecular Formular: C21H23N5O6
Molecular Mass: 441.43722
Monoisotopic Mass: 441.16483348
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

Cite this record

CBID:38735 http://www.chembase.cn/molecule-38735.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-5-(1-nitrocarbamimidamido)pentanoic acid
IUPAC Traditional name
(2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-5-(1-nitrocarbamimidamido)pentanoic acid
Synonyms
Nα-Fmoc-Nω-nitro-L-arginine
Fmoc-Arg(NO2)-OH
Fmoc-Nw-nitro-L-arginine
Nα-Fmoc-Nω-硝基-L-精氨酸
CAS Number
58111-94-7
MDL Number
MFCD00065617
Beilstein Number
7060334
PubChem SID
161002042
24871106
PubChem CID
12096824

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 12096824 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.5651166  H Acceptors
H Donor LogD (pH = 5.5) 0.8482721 
LogD (pH = 7.4) -0.36346248  Log P 0.9227528 
Molar Refractivity 124.9892 cm3 Polarizability 44.40062 Å3
Polar Surface Area 169.36 Å2 Rotatable Bonds 10 
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
TSCA Listed
false expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥98.0% (HPLC) expand Show data source
Empirical Formula (Hill Notation)
C21H23N5O6 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 47527 external link
General description
may contain ~8% (w/w) solvent

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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