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28044-76-0 molecular structure
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(2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-2-(thiophen-2-yl)acetic acid

ChemBase ID: 38669
Molecular Formular: C21H17NO4S
Molecular Mass: 379.42898
Monoisotopic Mass: 379.08782903
SMILES and InChIs

SMILES:
c1csc(c1)[C@H](C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
Canonical SMILES:
O=C(N[C@H](c1cccs1)C(=O)O)OCC1c2ccccc2c2c1cccc2
InChI:
InChI=1S/C21H17NO4S/c23-20(24)19(18-10-5-11-27-18)22-21(25)26-12-17-15-8-3-1-6-13(15)14-7-2-4-9-16(14)17/h1-11,17,19H,12H2,(H,22,25)(H,23,24)/t19-/m1/s1
InChIKey:
DOQXSEXNUPRHPV-LJQANCHMSA-N

Cite this record

CBID:38669 http://www.chembase.cn/molecule-38669.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}-2-(thiophen-2-yl)acetic acid
IUPAC Traditional name
(S)-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}(thiophen-2-yl)acetic acid
Synonyms
Fmoc-D-(2-thienyl)glycine
CAS Number
28044-76-0
MDL Number
MFCD07371939
PubChem SID
161001976
PubChem CID
40787463

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 40787463 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.026228  H Acceptors
H Donor LogD (pH = 5.5) 2.841546 
LogD (pH = 7.4) 1.18203  Log P 4.325864 
Molar Refractivity 101.331 cm3 Polarizability 40.396854 Å3
Polar Surface Area 75.63 Å2 Rotatable Bonds
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

INTERNET

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