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71-90-9 molecular structure
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2-amino-2-methylpentanedioic acid hydrate

ChemBase ID: 146515
Molecular Formular: C6H13NO5
Molecular Mass: 179.17112
Monoisotopic Mass: 179.07937252
SMILES and InChIs

SMILES:
CC(CCC(=O)O)(C(=O)O)N.O
Canonical SMILES:
OC(=O)CCC(C(=O)O)(N)C.O
InChI:
InChI=1S/C6H11NO4.H2O/c1-6(7,5(10)11)3-2-4(8)9;/h2-3,7H2,1H3,(H,8,9)(H,10,11);1H2
InChIKey:
UAHXIVOASZLFEG-UHFFFAOYSA-N

Cite this record

CBID:146515 http://www.chembase.cn/molecule-146515.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-amino-2-methylpentanedioic acid hydrate
IUPAC Traditional name
2-amino-2-methylpentanedioic acid hydrate
Synonyms
DL-2-Methylglutamic acid hemihydrate
DL-2-甲基谷氨酸 半水合物
CAS Number
71-90-9
EC Number
200-768-9
MDL Number
MFCD00149281
PubChem SID
24848924
162240710
PubChem CID
53229932

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
148946 external link Add to cart Please log in.
Data Source Data ID
PubChem 53229932 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.9794128  H Acceptors
H Donor LogD (pH = 5.5) -3.9001086 
LogD (pH = 7.4) -5.657056  Log P -2.8099189 
Molar Refractivity 36.001 cm3 Polarizability 14.494345 Å3
Polar Surface Area 100.62 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
160 °C (dec.)(lit.) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Purity
99% expand Show data source
Linear Formula
HO2CCH2CH2C(CH3)(NH2)CO2H·1/2H2O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 148946 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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