2-[acetyl(methyl)amino]-3-propan-2-ylsulfinylpropanoic acid

C9H17NO4S — CID 146614044

IUPAC2-[acetyl(methyl)amino]-3-propan-2-ylsulfinylpropanoic acid
SMILESCC(=O)N(C)C(CS(=O)C(C)C)C(=O)O
InChIInChI=1S/C9H17NO4S/c1-6(2)15(14)5-8(9(12)13)10(4)7(3)11/h6,8H,5H2,1-4H3,(H,12,13)
InChIKeyYYPNTGZPDPHAQD-UHFFFAOYSA-N
MW235.30 g/mol
LogP0.08
Rot. Bonds5

About 2-[acetyl(methyl)amino]-3-propan-2-ylsulfinylpropanoic acid

2-[acetyl(methyl)amino]-3-propan-2-ylsulfinylpropanoic acid (PubChem CID 146614044) has the molecular formula C9H17NO4S and a molecular weight of 235.30 g/mol. Its IUPAC name is 2-[acetyl(methyl)amino]-3-propan-2-ylsulfinylpropanoic acid.

Molecular Properties

Compound Name2-[acetyl(methyl)amino]-3-propan-2-ylsulfinylpropanoic acid
PubChem CID146614044
Molecular FormulaC9H17NO4S
Molecular Weight235.30 g/mol
Exact Mass235.09
IUPAC Name2-[acetyl(methyl)amino]-3-propan-2-ylsulfinylpropanoic acid
SMILESCC(=O)N(C)C(CS(=O)C(C)C)C(=O)O
InChIInChI=1S/C9H17NO4S/c1-6(2)15(14)5-8(9(12)13)10(4)7(3)11/h6,8H,5H2,1-4H3,(H,12,13)
InChIKeyYYPNTGZPDPHAQD-UHFFFAOYSA-N
XLogP0.08
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.30
LogP ≤ 50.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[acetyl(methyl)amino]-3-propan-2-ylsulfinylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[acetyl(methyl)amino]-2-aminoacetic acid
CID 87643203
3-[1-(dimethylamino)-1-oxopropan-2-yl]sulfinyl-2-methylpropanoic acid
CID 64914560
N-methyl-N-(1-methylsulfanylpropan-2-yl)acetamide
CID 112692053
(2S)-2-(dimethylamino)-4-methylpentanoic acid;hydrochloride
CID 138393753
N-methyl-N-(3-methyl-1-sulfanylbutyl)acetamide
CID 129049376
(2S)-2-[acetyl(methyl)amino]propanamide
CID 55282132
methyl (2S)-2-[acetyl(methyl)amino]-4-methylpentanoate
CID 131852765
(2S)-4-amino-2-[carboxy(methyl)amino]-4-oxobutanoic acid
CID 175100388
N-methyl-N-(3-methylbutan-2-yl)acetamide
CID 59974512
N-(1-chloropropan-2-yl)-N-methylacetamide
CID 104555726
N-methyl-N-[1-(methyldisulfanyl)-3-oxobutan-2-yl]acetamide
CID 20666056
N,N-dimethylacetamide;methylsulfinylmethane;hydrate
CID 19812504

Frequently Asked Questions

What is the IUPAC name of 2-[acetyl(methyl)amino]-3-propan-2-ylsulfinylpropanoic acid?
The IUPAC name of 2-[acetyl(methyl)amino]-3-propan-2-ylsulfinylpropanoic acid (CID 146614044) is 2-[acetyl(methyl)amino]-3-propan-2-ylsulfinylpropanoic acid.
What is the SMILES notation for 2-[acetyl(methyl)amino]-3-propan-2-ylsulfinylpropanoic acid?
The canonical SMILES for 2-[acetyl(methyl)amino]-3-propan-2-ylsulfinylpropanoic acid is CC(=O)N(C)C(CS(=O)C(C)C)C(=O)O.
What is the InChIKey of 2-[acetyl(methyl)amino]-3-propan-2-ylsulfinylpropanoic acid?
The InChIKey is YYPNTGZPDPHAQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO4S/c1-6(2)15(14)5-8(9(12)13)10(4)7(3)11/h6,8H,5H2,1-4H3,(H,12,13).
What are the key properties of 2-[acetyl(methyl)amino]-3-propan-2-ylsulfinylpropanoic acid?
2-[acetyl(methyl)amino]-3-propan-2-ylsulfinylpropanoic acid has a molecular weight of 235.30 g/mol, XLogP of 0.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[acetyl(methyl)amino]-3-propan-2-ylsulfinylpropanoic acid is sourced from PubChem (CID 146614044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).