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111139-55-0 molecular structure
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(2R)-2-amino-3-(1-benzothiophen-3-yl)propanoic acid

ChemBase ID: 77375
Molecular Formular: C11H11NO2S
Molecular Mass: 221.27554
Monoisotopic Mass: 221.0510496
SMILES and InChIs

SMILES:
N[C@@H](C(=O)O)Cc1csc2c1cccc2
Canonical SMILES:
OC(=O)[C@@H](Cc1csc2c1cccc2)N
InChI:
InChI=1S/C11H11NO2S/c12-9(11(13)14)5-7-6-15-10-4-2-1-3-8(7)10/h1-4,6,9H,5,12H2,(H,13,14)/t9-/m1/s1
InChIKey:
GAUUPDQWKHTCAX-SECBINFHSA-N

Cite this record

CBID:77375 http://www.chembase.cn/molecule-77375.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R)-2-amino-3-(1-benzothiophen-3-yl)propanoic acid
IUPAC Traditional name
(2R)-2-amino-3-(1-benzothiophen-3-yl)propanoic acid
Synonyms
3-Benzo[b]thiophen-3-yl-D-alanine
CAS Number
111139-55-0
MDL Number
MFCD00079683
PubChem SID
162042248
PubChem CID
854045

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR14728 external link Add to cart Please log in.
Data Source Data ID
PubChem 854045 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.913764  H Acceptors
H Donor LogD (pH = 5.5) -0.30720684 
LogD (pH = 7.4) -0.3108683  Log P -0.30669507 
Molar Refractivity 58.4564 cm3 Polarizability 24.047178 Å3
Polar Surface Area 63.32 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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