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130309-35-2 molecular structure
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(2R)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-(thiophen-2-yl)propanoic acid

ChemBase ID: 38650
Molecular Formular: C22H19NO4S
Molecular Mass: 393.45556
Monoisotopic Mass: 393.10347909
SMILES and InChIs

SMILES:
[C@@H](Cc1cccs1)(C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
Canonical SMILES:
O=C(N[C@@H](C(=O)O)Cc1cccs1)OCC1c2ccccc2c2c1cccc2
InChI:
InChI=1S/C22H19NO4S/c24-21(25)20(12-14-6-5-11-28-14)23-22(26)27-13-19-17-9-3-1-7-15(17)16-8-2-4-10-18(16)19/h1-11,19-20H,12-13H2,(H,23,26)(H,24,25)/t20-/m1/s1
InChIKey:
PXBMQFMUHRNKTG-HXUWFJFHSA-N

Cite this record

CBID:38650 http://www.chembase.cn/molecule-38650.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-(thiophen-2-yl)propanoic acid
IUPAC Traditional name
(2R)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-(thiophen-2-yl)propanoic acid
Synonyms
3-Thien-2-yl-L-alanine, N-FMOC protected
Fmoc-D-Thi-OH
CAS Number
130309-35-2
201532-42-5
MDL Number
MFCD00065677
MFCD00065676
PubChem SID
161001957
PubChem CID
2734454

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2734454 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.2070184  H Acceptors
H Donor LogD (pH = 5.5) 3.3024793 
LogD (pH = 7.4) 1.5858558  Log P 4.614525 
Molar Refractivity 106.1964 cm3 Polarizability 42.238213 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
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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