2-methyl-3-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]sulfinylpropanoic acid

C10H19NO4S — CID 64916958

IUPAC2-methyl-3-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]sulfinylpropanoic acid
SMILESCC(CS(=O)CC(=O)N(C)C(C)C)C(=O)O
InChIInChI=1S/C10H19NO4S/c1-7(2)11(4)9(12)6-16(15)5-8(3)10(13)14/h7-8H,5-6H2,1-4H3,(H,13,14)
InChIKeyIUMHRXHCALCPKJ-UHFFFAOYSA-N
MW249.33 g/mol
LogP0.32
Rot. Bonds6

About 2-methyl-3-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]sulfinylpropanoic acid

2-methyl-3-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]sulfinylpropanoic acid (PubChem CID 64916958) has the molecular formula C10H19NO4S and a molecular weight of 249.33 g/mol. Its IUPAC name is 2-methyl-3-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]sulfinylpropanoic acid.

Molecular Properties

Compound Name2-methyl-3-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]sulfinylpropanoic acid
PubChem CID64916958
Molecular FormulaC10H19NO4S
Molecular Weight249.33 g/mol
Exact Mass249.10
IUPAC Name2-methyl-3-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]sulfinylpropanoic acid
SMILESCC(CS(=O)CC(=O)N(C)C(C)C)C(=O)O
InChIInChI=1S/C10H19NO4S/c1-7(2)11(4)9(12)6-16(15)5-8(3)10(13)14/h7-8H,5-6H2,1-4H3,(H,13,14)
InChIKeyIUMHRXHCALCPKJ-UHFFFAOYSA-N
XLogP0.32
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.33
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[1-(dimethylamino)-1-oxopropan-2-yl]sulfinyl-2-methylpropanoic acid
CID 64914560
2-(1-aminopropan-2-ylsulfinyl)-N-methyl-N-propan-2-ylacetamide
CID 81186323
2-methyl-3-sulfinopropanoic acid
CID 2828757
(2R)-2-methyl-3-sulfinopropanoic acid
CID 7429293
2-methyl-3-(2-methylpentylsulfinyl)propanoic acid
CID 64915156
2-methyl-3-(2-morpholin-4-yl-2-oxoethyl)sulfinylpropanoic acid
CID 64915552
methyl 2-[1-[[2-[methyl(propan-2-yl)amino]-2-oxoethyl]sulfinylmethyl]cyclopropyl]acetate
CID 107777860
2-chloro-N-methyl-N-propan-2-ylacetamide
CID 8899730
3-[methyl-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]amino]propanoic acid
CID 60986775
2-[2-hydroxypropyl(methyl)amino]-N-methyl-N-propan-2-ylacetamide
CID 62332975
3-[2-(3-methoxyanilino)-2-oxoethyl]sulfinyl-2-methylpropanoic acid
CID 64915166
3-amino-N-methyl-N-propan-2-ylpropanamide
CID 16783725

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]sulfinylpropanoic acid?
The IUPAC name of 2-methyl-3-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]sulfinylpropanoic acid (CID 64916958) is 2-methyl-3-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]sulfinylpropanoic acid.
What is the SMILES notation for 2-methyl-3-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]sulfinylpropanoic acid?
The canonical SMILES for 2-methyl-3-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]sulfinylpropanoic acid is CC(CS(=O)CC(=O)N(C)C(C)C)C(=O)O.
What is the InChIKey of 2-methyl-3-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]sulfinylpropanoic acid?
The InChIKey is IUMHRXHCALCPKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO4S/c1-7(2)11(4)9(12)6-16(15)5-8(3)10(13)14/h7-8H,5-6H2,1-4H3,(H,13,14).
What are the key properties of 2-methyl-3-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]sulfinylpropanoic acid?
2-methyl-3-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]sulfinylpropanoic acid has a molecular weight of 249.33 g/mol, XLogP of 0.32, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]sulfinylpropanoic acid is sourced from PubChem (CID 64916958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).