4-(2-ethylsulfinylethylamino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid

C12H23NO4S — CID 113494470

IUPAC4-(2-ethylsulfinylethylamino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
SMILESCCS(=O)CCNC(=O)CC(C)(C(=O)O)C(C)C
InChIInChI=1S/C12H23NO4S/c1-5-18(17)7-6-13-10(14)8-12(4,9(2)3)11(15)16/h9H,5-8H2,1-4H3,(H,13,14)(H,15,16)
InChIKeySQDPDDWDUUFQDS-UHFFFAOYSA-N
MW277.39 g/mol
LogP1.01
Rot. Bonds8

About 4-(2-ethylsulfinylethylamino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid

4-(2-ethylsulfinylethylamino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid (PubChem CID 113494470) has the molecular formula C12H23NO4S and a molecular weight of 277.39 g/mol. Its IUPAC name is 4-(2-ethylsulfinylethylamino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid.

Molecular Properties

Compound Name4-(2-ethylsulfinylethylamino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
PubChem CID113494470
Molecular FormulaC12H23NO4S
Molecular Weight277.39 g/mol
Exact Mass277.13
IUPAC Name4-(2-ethylsulfinylethylamino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
SMILESCCS(=O)CCNC(=O)CC(C)(C(=O)O)C(C)C
InChIInChI=1S/C12H23NO4S/c1-5-18(17)7-6-13-10(14)8-12(4,9(2)3)11(15)16/h9H,5-8H2,1-4H3,(H,13,14)(H,15,16)
InChIKeySQDPDDWDUUFQDS-UHFFFAOYSA-N
XLogP1.01
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-(2-ethylsulfinylethylamino)-2-methyl-4-oxo-2-propan-2-ylbutanoic 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

4-[2-(diethylamino)ethylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 43529401
2-methyl-4-(2-methylsulfonylethylamino)-4-oxo-2-propan-2-ylbutanoic acid
CID 54931765
4-[2-(azepan-1-yl)ethylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 61241356
2-methyl-4-oxo-2-propan-2-yl-4-(3-propoxypropylamino)butanoic acid
CID 82940325
2-methyl-4-oxo-2-propan-2-yl-4-(2,2,3-trimethylbutylamino)butanoic acid
CID 114099256
4-(2,2-difluoroethylamino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 115405506
4-(hex-5-ynylamino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 106208691
2-methyl-4-(2-morpholin-4-ylethylamino)-4-oxo-2-propan-2-ylbutanoic acid
CID 43529638
(2R)-2-amino-N-(2-ethylsulfinylethyl)propanamide
CID 103796520
2-methyl-4-oxo-4-(pentan-2-ylamino)-2-propan-2-ylbutanoic acid
CID 43529425
4-[(2-hydroxy-3-methoxy-3-oxopropyl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 107214917
4-(2-imidazol-1-ylethylamino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 61324907

Frequently Asked Questions

What is the IUPAC name of 4-(2-ethylsulfinylethylamino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid?
The IUPAC name of 4-(2-ethylsulfinylethylamino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid (CID 113494470) is 4-(2-ethylsulfinylethylamino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid.
What is the SMILES notation for 4-(2-ethylsulfinylethylamino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid?
The canonical SMILES for 4-(2-ethylsulfinylethylamino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid is CCS(=O)CCNC(=O)CC(C)(C(=O)O)C(C)C.
What is the InChIKey of 4-(2-ethylsulfinylethylamino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid?
The InChIKey is SQDPDDWDUUFQDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO4S/c1-5-18(17)7-6-13-10(14)8-12(4,9(2)3)11(15)16/h9H,5-8H2,1-4H3,(H,13,14)(H,15,16).
What are the key properties of 4-(2-ethylsulfinylethylamino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid?
4-(2-ethylsulfinylethylamino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid has a molecular weight of 277.39 g/mol, XLogP of 1.01, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethylsulfinylethylamino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid is sourced from PubChem (CID 113494470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).