Home > Compound List > Compound details
101769-73-7 molecular structure
click picture or here to close

(2S)-2-[(2-hydroxyethyl)amino]-3-methylbutanoic acid

ChemBase ID: 170584
Molecular Formular: C7H15NO3
Molecular Mass: 161.1989
Monoisotopic Mass: 161.10519335
SMILES and InChIs

SMILES:
N(CCO)[C@@H](C(C)C)C(=O)O
Canonical SMILES:
OCCN[C@H](C(=O)O)C(C)C
InChI:
InChI=1S/C7H15NO3/c1-5(2)6(7(10)11)8-3-4-9/h5-6,8-9H,3-4H2,1-2H3,(H,10,11)/t6-/m0/s1
InChIKey:
AJNYQRXDVGKEIT-LURJTMIESA-N

Cite this record

CBID:170584 http://www.chembase.cn/molecule-170584.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-[(2-hydroxyethyl)amino]-3-methylbutanoic acid
IUPAC Traditional name
(2S)-2-[(2-hydroxyethyl)amino]-3-methylbutanoic acid
Synonyms
N-2-(Hydroxyethyl)-L-valine
CAS Number
101769-73-7
PubChem SID
164226494
PubChem CID
181031

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC H942300 external link Add to cart
PubChem 181031 external link
Data Source Data ID Price
TRC
H942300 external link Add to cart Please log in.
Data Source Data ID
PubChem 181031 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.1102753  H Acceptors
H Donor LogD (pH = 5.5) -2.4201238 
LogD (pH = 7.4) -2.420594  Log P -2.4200404 
Molar Refractivity 40.5598 cm3 Polarizability 16.328009 Å3
Polar Surface Area 69.56 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - H942300 external link
Cotinine and N-(2-hydroxyethyl)valine are markers of passive exposure to tobacco smoke in children.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Dempsey, D., et al.: Clin. Pharmacol. Ther., 67, 458 (2000)
  • • Smith, C., et al.: Food Chem. Toxicol., 41, 807 (20030,
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle