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367278-48-6 molecular structure
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(2S)-2-(aminomethyl)-3,3-dimethylbutanoic acid

ChemBase ID: 293912
Molecular Formular: C7H15NO2
Molecular Mass: 145.1995
Monoisotopic Mass: 145.11027873
SMILES and InChIs

SMILES:
CC(C)(C)[C@@H](CN)C(=O)O
Canonical SMILES:
NC[C@H](C(C)(C)C)C(=O)O
InChI:
InChI=1S/C7H15NO2/c1-7(2,3)5(4-8)6(9)10/h5H,4,8H2,1-3H3,(H,9,10)/t5-/m0/s1
InChIKey:
MVGZPYGHSNPXQQ-YFKPBYRVSA-N

Cite this record

CBID:293912 http://www.chembase.cn/molecule-293912.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-(aminomethyl)-3,3-dimethylbutanoic acid
IUPAC Traditional name
(2S)-2-(aminomethyl)-3,3-dimethylbutanoic acid
Synonyms
(S)-2-(Aminomethyl)-3,3-dimethylbutanoic acid
CAS Number
367278-48-6
PubChem SID
180679443
PubChem CID
66570655

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD48974 Please log in.
Data Source Data ID
PubChem 66570655 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Molar Refractivity 38.902 cm3 Polarizability 15.66981 Å3
Polar Surface Area 63.32 Å2 Rotatable Bonds
Lipinski's Rule of Five true  Acid pKa 4.393619 
H Acceptors H Donor
LogD (pH = 5.5) -1.625233  LogD (pH = 7.4) -1.5990943 
Log P -1.5993197 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
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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