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68377-65-1 molecular structure
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2-(4-methoxybenzenesulfonamido)-4-methylpentanoic acid

ChemBase ID: 241204
Molecular Formular: C13H19NO5S
Molecular Mass: 301.35866
Monoisotopic Mass: 301.09839371
SMILES and InChIs

SMILES:
S(=O)(=O)(NC(C(=O)O)CC(C)C)c1ccc(cc1)OC
Canonical SMILES:
COc1ccc(cc1)S(=O)(=O)NC(C(=O)O)CC(C)C
InChI:
InChI=1S/C13H19NO5S/c1-9(2)8-12(13(15)16)14-20(17,18)11-6-4-10(19-3)5-7-11/h4-7,9,12,14H,8H2,1-3H3,(H,15,16)
InChIKey:
VBVOTZYKYYEEMQ-UHFFFAOYSA-N

Cite this record

CBID:241204 http://www.chembase.cn/molecule-241204.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(4-methoxybenzenesulfonamido)-4-methylpentanoic acid
IUPAC Traditional name
2-(4-methoxybenzenesulfonamido)-4-methylpentanoic acid
Synonyms
2-{[(4-methoxyphenyl)sulfonyl]amino}-4-methylpentanoic acid
CAS Number
68377-65-1
MDL Number
MFCD05148327
PubChem SID
164297114
PubChem CID
3430401

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-11352 external link Add to cart Please log in.
Data Source Data ID
PubChem 3430401 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.0087075  H Acceptors
H Donor LogD (pH = 5.5) -0.5084989 
LogD (pH = 7.4) -1.5277553  Log P 1.9461391 
Molar Refractivity 73.8279 cm3 Polarizability 29.76023 Å3
Polar Surface Area 92.7 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
2.952 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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