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1963-21-9 molecular structure
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(2S)-2-(2-aminoacetamido)-3-methylbutanoic acid

ChemBase ID: 130912
Molecular Formular: C7H14N2O3
Molecular Mass: 174.19766
Monoisotopic Mass: 174.10044232
SMILES and InChIs

SMILES:
CC(C)[C@@H](C(=O)O)NC(=O)CN
Canonical SMILES:
NCC(=O)N[C@H](C(=O)O)C(C)C
InChI:
InChI=1S/C7H14N2O3/c1-4(2)6(7(11)12)9-5(10)3-8/h4,6H,3,8H2,1-2H3,(H,9,10)(H,11,12)/t6-/m0/s1
InChIKey:
STKYPAFSDFAEPH-LURJTMIESA-N

Cite this record

CBID:130912 http://www.chembase.cn/molecule-130912.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-(2-aminoacetamido)-3-methylbutanoic acid
IUPAC Traditional name
gly-val
Synonyms
Gly-Val
(S)-2-(2-Aminoacetamido)-3-methylbutanoic acid
CAS Number
1963-21-9
EC Number
217-806-5
MDL Number
MFCD00066046
PubChem SID
162225190
24895145
PubChem CID
2724807

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2724807 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.8116975  H Acceptors
H Donor LogD (pH = 5.5) -3.0636146 
LogD (pH = 7.4) -3.123903  Log P -3.0606575 
Molar Refractivity 42.2964 cm3 Polarizability 16.951561 Å3
Polar Surface Area 92.42 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36 expand Show data source
Safety Statements
26 expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H318 expand Show data source
GHS Precautionary statements
P280-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Storage Temperature
-20°C 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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