Home > Compound List > Compound details
6209-12-7 molecular structure
click picture or here to close

2-(2-amino-4-methylpentanamido)-3-hydroxypropanoic acid

ChemBase ID: 153458
Molecular Formular: C9H18N2O4
Molecular Mass: 218.25022
Monoisotopic Mass: 218.12665707
SMILES and InChIs

SMILES:
CC(C)CC(C(=O)NC(CO)C(=O)O)N
Canonical SMILES:
OCC(C(=O)O)NC(=O)C(CC(C)C)N
InChI:
InChI=1S/C9H18N2O4/c1-5(2)3-6(10)8(13)11-7(4-12)9(14)15/h5-7,12H,3-4,10H2,1-2H3,(H,11,13)(H,14,15)
InChIKey:
XGDCYUQSFDQISZ-UHFFFAOYSA-N

Cite this record

CBID:153458 http://www.chembase.cn/molecule-153458.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(2-amino-4-methylpentanamido)-3-hydroxypropanoic acid
IUPAC Traditional name
2-(2-amino-4-methylpentanamido)-3-hydroxypropanoic acid
Synonyms
Leu-Ser
CAS Number
6209-12-7
MDL Number
MFCD00037245
PubChem SID
162247597
PubChem CID
3621685

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
L2502 external link Add to cart Please log in.
Data Source Data ID
PubChem 3621685 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.7382987  H Acceptors
H Donor LogD (pH = 5.5) -3.1756718 
LogD (pH = 7.4) -3.2054584  Log P -3.1724913 
Molar Refractivity 53.012 cm3 Polarizability 21.276367 Å3
Polar Surface Area 112.65 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
white powder expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Storage Temperature
-20°C expand Show data source
Empirical Formula (Hill Notation)
C9H18N2O4 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