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140430-54-2 molecular structure
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(2S)-3-[(2,4-dinitrophenyl)amino]-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid

ChemBase ID: 38598
Molecular Formular: C24H20N4O8
Molecular Mass: 492.4376
Monoisotopic Mass: 492.12811362
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

Cite this record

CBID:38598 http://www.chembase.cn/molecule-38598.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-3-[(2,4-dinitrophenyl)amino]-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
IUPAC Traditional name
(2S)-3-[(2,4-dinitrophenyl)amino]-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
Synonyms
Fmoc-(N-beta-(2,4-dinitrophenyl))-L-alpha,beta-diaminopropionic acid
CAS Number
140430-54-2
MDL Number
MFCD00798650
PubChem SID
161001905
PubChem CID
46737281

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 46737281 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.8520684  H Acceptors
H Donor LogD (pH = 5.5) 1.8976699 
LogD (pH = 7.4) 1.0032399  Log P 4.4929767 
Molar Refractivity 128.7607 cm3 Polarizability 48.536716 Å3
Polar Surface Area 179.3 Å2 Rotatable Bonds 10 
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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