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87015-91-6 molecular structure
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2-[(4-tert-butylphenyl)formamido]acetic acid

ChemBase ID: 230640
Molecular Formular: C13H17NO3
Molecular Mass: 235.27898
Monoisotopic Mass: 235.12084341
SMILES and InChIs

SMILES:
C(=O)(NCC(=O)O)c1ccc(C(C)(C)C)cc1
Canonical SMILES:
O=C(c1ccc(cc1)C(C)(C)C)NCC(=O)O
InChI:
InChI=1S/C13H17NO3/c1-13(2,3)10-6-4-9(5-7-10)12(17)14-8-11(15)16/h4-7H,8H2,1-3H3,(H,14,17)(H,15,16)
InChIKey:
DGHGSRKOCYEOSW-UHFFFAOYSA-N

Cite this record

CBID:230640 http://www.chembase.cn/molecule-230640.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(4-tert-butylphenyl)formamido]acetic acid
IUPAC Traditional name
[(4-tert-butylphenyl)formamido]acetic acid
Synonyms
(4-tert-Butyl-benzoylamino)-acetic acid
CAS Number
87015-91-6
MDL Number
MFCD00020448
PubChem SID
164286550
PubChem CID
703947

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-03947 external link Add to cart Please log in.
Data Source Data ID
PubChem 703947 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.3529034  H Acceptors
H Donor LogD (pH = 5.5) -0.061947513 
LogD (pH = 7.4) -1.343747  Log P 2.0706017 
Molar Refractivity 64.7836 cm3 Polarizability 24.656195 Å3
Polar Surface Area 66.4 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
2.48 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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