3-methyl-2-[2-oxo-2-(propylamino)ethyl]sulfanylbutanoic acid

C10H19NO3S — CID 105353778

IUPAC3-methyl-2-[2-oxo-2-(propylamino)ethyl]sulfanylbutanoic acid
SMILESCCCNC(=O)CSC(C(=O)O)C(C)C
InChIInChI=1S/C10H19NO3S/c1-4-5-11-8(12)6-15-9(7(2)3)10(13)14/h7,9H,4-6H2,1-3H3,(H,11,12)(H,13,14)
InChIKeyIDSPIVULYGARPH-UHFFFAOYSA-N
MW233.33 g/mol
LogP1.36
Rot. Bonds7

About 3-methyl-2-[2-oxo-2-(propylamino)ethyl]sulfanylbutanoic acid

3-methyl-2-[2-oxo-2-(propylamino)ethyl]sulfanylbutanoic acid (PubChem CID 105353778) has the molecular formula C10H19NO3S and a molecular weight of 233.33 g/mol. Its IUPAC name is 3-methyl-2-[2-oxo-2-(propylamino)ethyl]sulfanylbutanoic acid.

Molecular Properties

Compound Name3-methyl-2-[2-oxo-2-(propylamino)ethyl]sulfanylbutanoic acid
PubChem CID105353778
Molecular FormulaC10H19NO3S
Molecular Weight233.33 g/mol
Exact Mass233.11
IUPAC Name3-methyl-2-[2-oxo-2-(propylamino)ethyl]sulfanylbutanoic acid
SMILESCCCNC(=O)CSC(C(=O)O)C(C)C
InChIInChI=1S/C10H19NO3S/c1-4-5-11-8(12)6-15-9(7(2)3)10(13)14/h7,9H,4-6H2,1-3H3,(H,11,12)(H,13,14)
InChIKeyIDSPIVULYGARPH-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

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Related Compounds

3-methyl-2-[2-oxo-2-(propylcarbamoylamino)ethyl]sulfanylbutanoic acid
CID 105354229
2-[2-(2-cyanoethylamino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid
CID 105353419
2-(1-hydroxypropan-2-ylsulfanyl)-N-propylacetamide
CID 115659660
3-methyl-2-propylsulfanylbutanoic acid
CID 43188406
3-methyl-2-[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]sulfanylbutanoic acid
CID 105353998
2-(2-methoxy-2-oxoethyl)sulfanyl-3-methylbutanoic acid
CID 43617838
2-[2-(2-acetamidoethylamino)-2-oxoethyl]sulfanylbutanoic acid
CID 105352987
2-[1-(4-fluorophenyl)ethylsulfanyl]-N-propylacetamide
CID 60540976
3,4-dimethyl-N-propylpentanamide
CID 89425193
2-(ethylamino)-5-oxo-5-(propylamino)pentanoic acid
CID 123367492
(2R)-3-methyl-2-[[4-oxo-4-(propylamino)butanoyl]amino]butanoic acid
CID 92919705
2-[1-(2-fluorophenyl)ethylsulfanyl]-N-propylacetamide
CID 60541269

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[2-oxo-2-(propylamino)ethyl]sulfanylbutanoic acid?
The IUPAC name of 3-methyl-2-[2-oxo-2-(propylamino)ethyl]sulfanylbutanoic acid (CID 105353778) is 3-methyl-2-[2-oxo-2-(propylamino)ethyl]sulfanylbutanoic acid.
What is the SMILES notation for 3-methyl-2-[2-oxo-2-(propylamino)ethyl]sulfanylbutanoic acid?
The canonical SMILES for 3-methyl-2-[2-oxo-2-(propylamino)ethyl]sulfanylbutanoic acid is CCCNC(=O)CSC(C(=O)O)C(C)C.
What is the InChIKey of 3-methyl-2-[2-oxo-2-(propylamino)ethyl]sulfanylbutanoic acid?
The InChIKey is IDSPIVULYGARPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO3S/c1-4-5-11-8(12)6-15-9(7(2)3)10(13)14/h7,9H,4-6H2,1-3H3,(H,11,12)(H,13,14).
What are the key properties of 3-methyl-2-[2-oxo-2-(propylamino)ethyl]sulfanylbutanoic acid?
3-methyl-2-[2-oxo-2-(propylamino)ethyl]sulfanylbutanoic 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 3-methyl-2-[2-oxo-2-(propylamino)ethyl]sulfanylbutanoic acid is sourced from PubChem (CID 105353778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).