3-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]sulfinylpropanoic acid

C10H19NO4S — CID 61489147

IUPAC3-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]sulfinylpropanoic acid
SMILESCC(C)C(C)NC(=O)CS(=O)CCC(=O)O
InChIInChI=1S/C10H19NO4S/c1-7(2)8(3)11-9(12)6-16(15)5-4-10(13)14/h7-8H,4-6H2,1-3H3,(H,11,12)(H,13,14)
InChIKeyHAUPXKTZENPKNF-UHFFFAOYSA-N
MW249.33 g/mol
LogP0.37
Rot. Bonds7

About 3-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]sulfinylpropanoic acid

3-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]sulfinylpropanoic acid (PubChem CID 61489147) has the molecular formula C10H19NO4S and a molecular weight of 249.33 g/mol. Its IUPAC name is 3-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]sulfinylpropanoic acid.

Molecular Properties

Compound Name3-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]sulfinylpropanoic acid
PubChem CID61489147
Molecular FormulaC10H19NO4S
Molecular Weight249.33 g/mol
Exact Mass249.10
IUPAC Name3-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]sulfinylpropanoic acid
SMILESCC(C)C(C)NC(=O)CS(=O)CCC(=O)O
InChIInChI=1S/C10H19NO4S/c1-7(2)8(3)11-9(12)6-16(15)5-4-10(13)14/h7-8H,4-6H2,1-3H3,(H,11,12)(H,13,14)
InChIKeyHAUPXKTZENPKNF-UHFFFAOYSA-N
XLogP0.37
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.33
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]sulfinylpropanoic 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-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]sulfinylacetic acid
CID 61489146
3-[2-(3-methoxypropylamino)-2-oxoethyl]sulfinylpropanoic acid
CID 61486758
2-butylsulfinyl-N-(2-methyl-4-oxopentan-3-yl)acetamide
CID 64640143
3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfinylpropanoic acid
CID 61492576
2-hydroxy-N-[(2R)-3-methylbutan-2-yl]acetamide
CID 172508602
3-[2-(cyclohexylamino)-2-oxoethyl]sulfinylpropanoic acid
CID 55025301
3,3-dimethyl-5-(3-methylbutan-2-ylamino)-5-oxopentanoic acid
CID 62934378
2-[methyl-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]amino]acetic acid
CID 43442431
3-[1-oxo-1-(propan-2-ylamino)propan-2-yl]sulfinylpropanoic acid
CID 55029169
3-[2-(4-bromoanilino)-2-oxoethyl]sulfinylpropanoic acid
CID 54883639
5-[1-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]triazol-4-yl]pentanoic acid
CID 104538700
(3R)-3-hydroxy-N-[(2R)-3-methylbutan-2-yl]butanamide
CID 89065731

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]sulfinylpropanoic acid?
The IUPAC name of 3-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]sulfinylpropanoic acid (CID 61489147) is 3-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]sulfinylpropanoic acid.
What is the SMILES notation for 3-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]sulfinylpropanoic acid?
The canonical SMILES for 3-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]sulfinylpropanoic acid is CC(C)C(C)NC(=O)CS(=O)CCC(=O)O.
What is the InChIKey of 3-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]sulfinylpropanoic acid?
The InChIKey is HAUPXKTZENPKNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO4S/c1-7(2)8(3)11-9(12)6-16(15)5-4-10(13)14/h7-8H,4-6H2,1-3H3,(H,11,12)(H,13,14).
What are the key properties of 3-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]sulfinylpropanoic acid?
3-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]sulfinylpropanoic acid has a molecular weight of 249.33 g/mol, XLogP of 0.37, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]sulfinylpropanoic acid is sourced from PubChem (CID 61489147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).