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23009-97-4 molecular structure
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2-(2-phenoxyacetamido)propanoic acid

ChemBase ID: 233085
Molecular Formular: C11H13NO4
Molecular Mass: 223.22522
Monoisotopic Mass: 223.0844579
SMILES and InChIs

SMILES:
C(=O)(C(NC(=O)COc1ccccc1)C)O
Canonical SMILES:
CC(C(=O)O)NC(=O)COc1ccccc1
InChI:
InChI=1S/C11H13NO4/c1-8(11(14)15)12-10(13)7-16-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,12,13)(H,14,15)
InChIKey:
GKMBJDLBNSHJLJ-UHFFFAOYSA-N

Cite this record

CBID:233085 http://www.chembase.cn/molecule-233085.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(2-phenoxyacetamido)propanoic acid
IUPAC Traditional name
2-(2-phenoxyacetamido)propanoic acid
Synonyms
2-[(phenoxyacetyl)amino]propanoic acid
CAS Number
23009-97-4
MDL Number
MFCD00706950
PubChem SID
164288995
PubChem CID
2787611

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-07677 external link Add to cart Please log in.
Data Source Data ID
PubChem 2787611 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.624205  H Acceptors
H Donor LogD (pH = 5.5) -1.1149633 
LogD (pH = 7.4) -2.5774002  Log P 0.75703883 
Molar Refractivity 55.9032 cm3 Polarizability 21.991035 Å3
Polar Surface Area 75.63 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
1.522 expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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