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270262-98-1 molecular structure
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(3R)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-(thiophen-2-yl)butanoic acid

ChemBase ID: 39431
Molecular Formular: C23H21NO4S
Molecular Mass: 407.48214
Monoisotopic Mass: 407.11912916
SMILES and InChIs

SMILES:
c1(C[C@@H](CC(=O)O)NC(=O)OCC2c3c(c4c2cccc4)cccc3)cccs1
Canonical SMILES:
O=C(N[C@@H](Cc1cccs1)CC(=O)O)OCC1c2ccccc2c2c1cccc2
InChI:
InChI=1S/C23H21NO4S/c25-22(26)13-15(12-16-6-5-11-29-16)24-23(27)28-14-21-19-9-3-1-7-17(19)18-8-2-4-10-20(18)21/h1-11,15,21H,12-14H2,(H,24,27)(H,25,26)/t15-/m0/s1
InChIKey:
BESSJJJDKGERSD-HNNXBMFYSA-N

Cite this record

CBID:39431 http://www.chembase.cn/molecule-39431.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3R)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-(thiophen-2-yl)butanoic acid
IUPAC Traditional name
(3R)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-(thiophen-2-yl)butanoic acid
Synonyms
Fmoc-(S)-3-amino-4-(2-thienyl)-butyric acid
CAS Number
270262-98-1
MDL Number
MFCD01861082
PubChem SID
161002738
PubChem CID
7009843

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 7009843 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.6914887  H Acceptors
H Donor LogD (pH = 5.5) 3.8289247 
LogD (pH = 7.4) 2.0510724  Log P 4.6993484 
Molar Refractivity 110.8207 cm3 Polarizability 44.079365 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

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