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332052-65-0 molecular structure
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3-[(ethoxycarbonyl)amino]-3-(4-methoxyphenyl)propanoic acid

ChemBase ID: 11051
Molecular Formular: C13H17NO5
Molecular Mass: 267.27778
Monoisotopic Mass: 267.11067265
SMILES and InChIs

SMILES:
C(C(NC(=O)OCC)c1ccc(cc1)OC)C(=O)O
Canonical SMILES:
CCOC(=O)NC(c1ccc(cc1)OC)CC(=O)O
InChI:
InChI=1S/C13H17NO5/c1-3-19-13(17)14-11(8-12(15)16)9-4-6-10(18-2)7-5-9/h4-7,11H,3,8H2,1-2H3,(H,14,17)(H,15,16)
InChIKey:
GCXKFPMOZUZWMS-UHFFFAOYSA-N

Cite this record

CBID:11051 http://www.chembase.cn/molecule-11051.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[(ethoxycarbonyl)amino]-3-(4-methoxyphenyl)propanoic acid
IUPAC Traditional name
3-[(ethoxycarbonyl)amino]-3-(4-methoxyphenyl)propanoic acid
Synonyms
3-Ethoxycarbonylamino-3-(4-methoxy-phenyl)-propionic acid
CAS Number
332052-65-0
MDL Number
MFCD01366691
PubChem SID
160974358
PubChem CID
650406

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 650406 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.1305223  H Acceptors
H Donor LogD (pH = 5.5) 0.12640506 
LogD (pH = 7.4) -1.568453  Log P 1.5110518 
Molar Refractivity 67.2648 cm3 Polarizability 26.379082 Å3
Polar Surface Area 84.86 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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