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(2S)-3-[(2,4-dinitrophenyl)amino]-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
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ChemBase ID:
38598
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Molecular Formular:
C24H20N4O8
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Molecular Mass:
492.4376
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Monoisotopic Mass:
492.12811362
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SMILES and InChIs
SMILES:
[C@H](CNc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])(C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
Canonical SMILES:
O=C(N[C@H](C(=O)O)CNc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])OCC1c2ccccc2c2c1cccc2
InChI:
InChI=1S/C24H20N4O8/c29-23(30)21(12-25-20-10-9-14(27(32)33)11-22(20)28(34)35)26-24(31)36-13-19-17-7-3-1-5-15(17)16-6-2-4-8-18(16)19/h1-11,19,21,25H,12-13H2,(H,26,31)(H,29,30)/t21-/m0/s1
InChIKey:
GLJCJFFDYXFRQX-NRFANRHFSA-N
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Cite this record
CBID:38598 http://www.chembase.cn/molecule-38598.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2S)-3-[(2,4-dinitrophenyl)amino]-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
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IUPAC Traditional name
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(2S)-3-[(2,4-dinitrophenyl)amino]-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
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Synonyms
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Fmoc-(N-beta-(2,4-dinitrophenyl))-L-alpha,beta-diaminopropionic acid
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CAS Number
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MDL 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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2.8520684
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H Acceptors
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8
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H Donor
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3
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LogD (pH = 5.5)
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1.8976699
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LogD (pH = 7.4)
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1.0032399
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Log P
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4.4929767
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Molar Refractivity
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128.7607 cm3
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Polarizability
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48.536716 Å3
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Polar Surface Area
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179.3 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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PROPERTIES
PROPERTIES
Safety Information
Bioassay(PubChem)
Storage Warning
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IRRITANT
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Show
data source
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MSDS Link
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TSCA Listed
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false
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent