2-[2-[2-hydroxyethyl(pentan-3-yl)amino]-2-oxoethyl]sulfanylacetic acid

C11H21NO4S — CID 104569767

IUPAC2-[2-[2-hydroxyethyl(pentan-3-yl)amino]-2-oxoethyl]sulfanylacetic acid
SMILESCCC(CC)N(CCO)C(=O)CSCC(=O)O
InChIInChI=1S/C11H21NO4S/c1-3-9(4-2)12(5-6-13)10(14)7-17-8-11(15)16/h9,13H,3-8H2,1-2H3,(H,15,16)
InChIKeyBDOISWHIYFKJOU-UHFFFAOYSA-N
MW263.36 g/mol
LogP0.81
Rot. Bonds9

About 2-[2-[2-hydroxyethyl(pentan-3-yl)amino]-2-oxoethyl]sulfanylacetic acid

2-[2-[2-hydroxyethyl(pentan-3-yl)amino]-2-oxoethyl]sulfanylacetic acid (PubChem CID 104569767) has the molecular formula C11H21NO4S and a molecular weight of 263.36 g/mol. Its IUPAC name is 2-[2-[2-hydroxyethyl(pentan-3-yl)amino]-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-[2-hydroxyethyl(pentan-3-yl)amino]-2-oxoethyl]sulfanylacetic acid
PubChem CID104569767
Molecular FormulaC11H21NO4S
Molecular Weight263.36 g/mol
Exact Mass263.12
IUPAC Name2-[2-[2-hydroxyethyl(pentan-3-yl)amino]-2-oxoethyl]sulfanylacetic acid
SMILESCCC(CC)N(CCO)C(=O)CSCC(=O)O
InChIInChI=1S/C11H21NO4S/c1-3-9(4-2)12(5-6-13)10(14)7-17-8-11(15)16/h9,13H,3-8H2,1-2H3,(H,15,16)
InChIKeyBDOISWHIYFKJOU-UHFFFAOYSA-N
XLogP0.81
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[2-hydroxyethyl(pentan-3-yl)amino]-2-oxoethoxy]acetic acid
CID 54993846
2-[[2-(carboxymethylsulfanyl)acetyl]-propan-2-ylamino]acetic acid
CID 120581080
N-(2-hydroxyethyl)-N-pentan-3-ylnonanamide
CID 54994470
2-[[2-hydroxyethyl(pentan-3-yl)carbamoyl]-(2-methylpropyl)amino]acetic acid
CID 63064052
2-[2-[methyl(propyl)amino]-2-oxoethyl]sulfanylacetic acid
CID 104569016
N-(2-hydroxyethyl)-N-pentan-3-ylazepane-1-carboxamide
CID 79152464
2-(3-amino-1,2,4-triazol-1-yl)-N-(2-hydroxyethyl)-N-pentan-3-ylacetamide
CID 54994700
2-[2-(aminomethyl)phenyl]-N-(2-hydroxyethyl)-N-pentan-3-ylacetamide
CID 81322315
(2S)-2-hydroxy-4-[[2-hydroxyethyl(pentan-3-yl)carbamoyl]amino]butanoic acid
CID 114007355
3-[2-hydroxyethyl(methyl)amino]pentanoic acid
CID 112708683
2-[[2-hydroxyethyl(pentan-3-yl)carbamoyl]amino]-3-methylbutanoic acid
CID 54998159
2-[2-[cyclopropyl(propyl)amino]-2-oxoethyl]sulfanylacetic acid
CID 104569015

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-hydroxyethyl(pentan-3-yl)amino]-2-oxoethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-[2-hydroxyethyl(pentan-3-yl)amino]-2-oxoethyl]sulfanylacetic acid (CID 104569767) is 2-[2-[2-hydroxyethyl(pentan-3-yl)amino]-2-oxoethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-[2-hydroxyethyl(pentan-3-yl)amino]-2-oxoethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-[2-hydroxyethyl(pentan-3-yl)amino]-2-oxoethyl]sulfanylacetic acid is CCC(CC)N(CCO)C(=O)CSCC(=O)O.
What is the InChIKey of 2-[2-[2-hydroxyethyl(pentan-3-yl)amino]-2-oxoethyl]sulfanylacetic acid?
The InChIKey is BDOISWHIYFKJOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO4S/c1-3-9(4-2)12(5-6-13)10(14)7-17-8-11(15)16/h9,13H,3-8H2,1-2H3,(H,15,16).
What are the key properties of 2-[2-[2-hydroxyethyl(pentan-3-yl)amino]-2-oxoethyl]sulfanylacetic acid?
2-[2-[2-hydroxyethyl(pentan-3-yl)amino]-2-oxoethyl]sulfanylacetic acid has a molecular weight of 263.36 g/mol, XLogP of 0.81, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-hydroxyethyl(pentan-3-yl)amino]-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 104569767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).