Home > Compound List > Compound details
72636-02-3 molecular structure
click picture or here to close

2-(2-amino-3-methylbutanamido)-3-hydroxybutanoic acid

ChemBase ID: 134398
Molecular Formular: C9H18N2O4
Molecular Mass: 218.25022
Monoisotopic Mass: 218.12665707
SMILES and InChIs

SMILES:
CC(C)C(C(=O)NC(C(C)O)C(=O)O)N
Canonical SMILES:
NC(C(=O)NC(C(=O)O)C(O)C)C(C)C
InChI:
InChI=1S/C9H18N2O4/c1-4(2)6(10)8(13)11-7(5(3)12)9(14)15/h4-7,12H,10H2,1-3H3,(H,11,13)(H,14,15)
InChIKey:
GVRKWABULJAONN-UHFFFAOYSA-N

Cite this record

CBID:134398 http://www.chembase.cn/molecule-134398.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(2-amino-3-methylbutanamido)-3-hydroxybutanoic acid
IUPAC Traditional name
2-(2-amino-3-methylbutanamido)-3-hydroxybutanoic acid
Synonyms
Val-Thr
CAS Number
72636-02-3
MDL Number
MFCD00056750
PubChem SID
162228674
24900755
PubChem CID
4046492

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
V5752 external link Add to cart Please log in.
Data Source Data ID
PubChem 4046492 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.7342684  H Acceptors
H Donor LogD (pH = 5.5) -3.12586 
LogD (pH = 7.4) -3.1497753  Log P -3.1225412 
Molar Refractivity 52.7528 cm3 Polarizability 21.276367 Å3
Polar Surface Area 112.65 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
German water hazard class
3 expand Show data source
Storage Temperature
-20°C expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle