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

ChemBase ID: 102184
Molecular Formular: C6H11NO4
Molecular Mass: 161.15584
Monoisotopic Mass: 161.06880784
SMILES and InChIs

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

Cite this record

CBID:102184 http://www.chembase.cn/molecule-102184.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-amino-2-methylpentanedioic acid
IUPAC Traditional name
2-amino-2-methylpentanedioic acid
Synonyms
2-AMINO-2-METHYLGLUTARIC ACID
DL-α-Methylglutamic acid
DL-2-Methylglutamic acid
α-METHYL-DL-GLUTAMIC ACID
CAS Number
71-90-9
PubChem SID
162089976
PubChem CID
95440

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 95440 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

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Purity
99% expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05203487 external link
MP Biomedicals Rare Chemical collection
MP Biomedicals - 02100497 external link
Purity: 99%
Crystalline
Hydrate

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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