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MFCD09040639 molecular structure
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(3R)-3-acetamidobutanoic acid

ChemBase ID: 280072
Molecular Formular: C6H11NO3
Molecular Mass: 145.15644
Monoisotopic Mass: 145.07389322
SMILES and InChIs

SMILES:
C(C(=O)O)[C@H](NC(=O)C)C
Canonical SMILES:
OC(=O)C[C@H](NC(=O)C)C
InChI:
InChI=1S/C6H11NO3/c1-4(3-6(9)10)7-5(2)8/h4H,3H2,1-2H3,(H,7,8)(H,9,10)/t4-/m1/s1
InChIKey:
GONZZHIQIZBCNK-SCSAIBSYSA-N

Cite this record

CBID:280072 http://www.chembase.cn/molecule-280072.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3R)-3-acetamidobutanoic acid
IUPAC Traditional name
(3R)-3-acetamidobutanoic acid
Synonyms
(3R)-3-(acetylamino)butanoic acid
MDL Number
MFCD09040639
PubChem SID
180665603
PubChem CID
16228705

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-87137 external link Add to cart Please log in.
Data Source Data ID
PubChem 16228705 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.4665637  H Acceptors
H Donor LogD (pH = 5.5) -1.7455527 
LogD (pH = 7.4) -3.5108624  Log P -0.6750412 
Molar Refractivity 34.5654 cm3 Polarizability 13.605074 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)
-0.674 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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