4-ethylsulfanyl-2-methyl-3-(propanoylamino)butanoic acid

C10H19NO3S — CID 177187627

IUPAC4-ethylsulfanyl-2-methyl-3-(propanoylamino)butanoic acid
SMILESCCSCC(NC(=O)CC)C(C)C(=O)O
InChIInChI=1S/C10H19NO3S/c1-4-9(12)11-8(6-15-5-2)7(3)10(13)14/h7-8H,4-6H2,1-3H3,(H,11,12)(H,13,14)
InChIKeyYIQONCDYMZYLCP-UHFFFAOYSA-N
MW233.33 g/mol
LogP1.36
Rot. Bonds7

About 4-ethylsulfanyl-2-methyl-3-(propanoylamino)butanoic acid

4-ethylsulfanyl-2-methyl-3-(propanoylamino)butanoic acid (PubChem CID 177187627) has the molecular formula C10H19NO3S and a molecular weight of 233.33 g/mol. Its IUPAC name is 4-ethylsulfanyl-2-methyl-3-(propanoylamino)butanoic acid.

Molecular Properties

Compound Name4-ethylsulfanyl-2-methyl-3-(propanoylamino)butanoic acid
PubChem CID177187627
Molecular FormulaC10H19NO3S
Molecular Weight233.33 g/mol
Exact Mass233.11
IUPAC Name4-ethylsulfanyl-2-methyl-3-(propanoylamino)butanoic acid
SMILESCCSCC(NC(=O)CC)C(C)C(=O)O
InChIInChI=1S/C10H19NO3S/c1-4-9(12)11-8(6-15-5-2)7(3)10(13)14/h7-8H,4-6H2,1-3H3,(H,11,12)(H,13,14)
InChIKeyYIQONCDYMZYLCP-UHFFFAOYSA-N
XLogP1.36
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.33
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-ethylsulfanyl-2-methyl-3-(propanoylamino)butanoic 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

(2S)-3-methyl-2-(4-(methylsulfanyl)butanamido)butanoic acid
CID 119359482
3-Acetamido-5-(methylsulfanyl)pentanoic acid
CID 165533518
4-(2-Acetamidoethylsulfanyl)-2-aminobutanoic acid
CID 53413901
3-[(2R)-2-acetamidopropyl]sulfanylpropanoic acid
CID 54057648
3-[[2-(2,2,2-Trifluoroethylsulfanyl)acetyl]amino]butanoic acid
CID 120522700
2-Methyl-3-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]butanoic acid
CID 121873132
2-Methyl-3-[[2-(trifluoromethylsulfanyl)acetyl]amino]butanoic acid
CID 121874032
4,4,4-Trifluoro-2-[[2-(3-methylbutylsulfanyl)acetyl]amino]butanoic acid
CID 121878110
2-[(2-Ethylsulfanyl-3-methylbutanoyl)amino]-3-fluoropropanoic acid
CID 121945687
4,4-Difluoro-2-[[2-(3-methylbutylsulfanyl)acetyl]amino]butanoic acid
CID 121955878
3-(3-Methylbutylsulfanylmethyl)-4-(2-methylpropylamino)-4-oxobutanoic acid
CID 9838933
4-(Butan-2-ylamino)-3-(3-methylbutylsulfanylmethyl)-4-oxobutanoic acid
CID 10401920

Frequently Asked Questions

What is the IUPAC name of 4-ethylsulfanyl-2-methyl-3-(propanoylamino)butanoic acid?
The IUPAC name of 4-ethylsulfanyl-2-methyl-3-(propanoylamino)butanoic acid (CID 177187627) is 4-ethylsulfanyl-2-methyl-3-(propanoylamino)butanoic acid.
What is the SMILES notation for 4-ethylsulfanyl-2-methyl-3-(propanoylamino)butanoic acid?
The canonical SMILES for 4-ethylsulfanyl-2-methyl-3-(propanoylamino)butanoic acid is CCSCC(NC(=O)CC)C(C)C(=O)O.
What is the InChIKey of 4-ethylsulfanyl-2-methyl-3-(propanoylamino)butanoic acid?
The InChIKey is YIQONCDYMZYLCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO3S/c1-4-9(12)11-8(6-15-5-2)7(3)10(13)14/h7-8H,4-6H2,1-3H3,(H,11,12)(H,13,14).
What are the key properties of 4-ethylsulfanyl-2-methyl-3-(propanoylamino)butanoic acid?
4-ethylsulfanyl-2-methyl-3-(propanoylamino)butanoic acid has a molecular weight of 233.33 g/mol, XLogP of 1.36, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfanyl-2-methyl-3-(propanoylamino)butanoic acid is sourced from PubChem (CID 177187627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).