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MFCD11205651 molecular structure
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4-[(methoxycarbonyl)(methyl)amino]butanoic acid

ChemBase ID: 270667
Molecular Formular: C7H13NO4
Molecular Mass: 175.18242
Monoisotopic Mass: 175.0844579
SMILES and InChIs

SMILES:
C(=O)(N(CCCC(=O)O)C)OC
Canonical SMILES:
CN(C(=O)OC)CCCC(=O)O
InChI:
InChI=1S/C7H13NO4/c1-8(7(11)12-2)5-3-4-6(9)10/h3-5H2,1-2H3,(H,9,10)
InChIKey:
ITGQKWNOLNWCKZ-UHFFFAOYSA-N

Cite this record

CBID:270667 http://www.chembase.cn/molecule-270667.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[(methoxycarbonyl)(methyl)amino]butanoic acid
IUPAC Traditional name
4-[(methoxycarbonyl)(methyl)amino]butanoic acid
Synonyms
4-[(methoxycarbonyl)(methyl)amino]butanoic acid
MDL Number
MFCD11205651
PubChem SID
164326577
PubChem CID
18442970

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-69688 external link Add to cart Please log in.
Data Source Data ID
PubChem 18442970 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.3674345  H Acceptors
H Donor LogD (pH = 5.5) -1.1216964 
LogD (pH = 7.4) -2.8728788  Log P 0.04001219 
Molar Refractivity 41.4219 cm3 Polarizability 16.180851 Å3
Polar Surface Area 66.84 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
0.683 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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