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

C11H20N2O4S — CID 105354229

IUPAC3-methyl-2-[2-oxo-2-(propylcarbamoylamino)ethyl]sulfanylbutanoic acid
SMILESCCCNC(=O)NC(=O)CSC(C(=O)O)C(C)C
InChIInChI=1S/C11H20N2O4S/c1-4-5-12-11(17)13-8(14)6-18-9(7(2)3)10(15)16/h7,9H,4-6H2,1-3H3,(H,15,16)(H2,12,13,14,17)
InChIKeyOJYLIGMPRGCLKS-UHFFFAOYSA-N
MW276.36 g/mol
LogP1.06
Rot. Bonds7

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

3-methyl-2-[2-oxo-2-(propylcarbamoylamino)ethyl]sulfanylbutanoic acid (PubChem CID 105354229) has the molecular formula C11H20N2O4S and a molecular weight of 276.36 g/mol. Its IUPAC name is 3-methyl-2-[2-oxo-2-(propylcarbamoylamino)ethyl]sulfanylbutanoic acid.

Molecular Properties

Compound Name3-methyl-2-[2-oxo-2-(propylcarbamoylamino)ethyl]sulfanylbutanoic acid
PubChem CID105354229
Molecular FormulaC11H20N2O4S
Molecular Weight276.36 g/mol
Exact Mass276.11
IUPAC Name3-methyl-2-[2-oxo-2-(propylcarbamoylamino)ethyl]sulfanylbutanoic acid
SMILESCCCNC(=O)NC(=O)CSC(C(=O)O)C(C)C
InChIInChI=1S/C11H20N2O4S/c1-4-5-12-11(17)13-8(14)6-18-9(7(2)3)10(15)16/h7,9H,4-6H2,1-3H3,(H,15,16)(H2,12,13,14,17)
InChIKeyOJYLIGMPRGCLKS-UHFFFAOYSA-N
XLogP1.06
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-2-[2-oxo-2-(propylamino)ethyl]sulfanylbutanoic acid
CID 105353778
3-methyl-2-[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]sulfanylbutanoic acid
CID 105353998
2-[2-(ethylcarbamoylamino)-2-oxoethyl]sulfanylbutanoic acid
CID 105353336
2-[2-(2-cyanoethylamino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid
CID 105353419
3-methyl-2-propylsulfanylbutanoic acid
CID 43188406
N-(propylcarbamoyl)butanamide
CID 12936931
3-methyl-5-oxo-5-[[3-oxo-3-(propylamino)propyl]carbamoylamino]pentanoic acid
CID 62965171
2-(2-methoxy-2-oxoethyl)sulfanyl-3-methylbutanoic acid
CID 43617838
2-(3-hydroxypropylsulfanyl)-N-(propylcarbamoyl)acetamide
CID 66116132
2-bromo-N-(propylcarbamoyl)acetamide
CID 81223054
2-[2-oxo-2-(propylcarbamoylamino)ethyl]sulfanylbenzoic acid
CID 43238214
[2-oxo-2-(propylcarbamoylamino)ethyl] N'-aminocarbamimidothioate
CID 77059910

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[2-oxo-2-(propylcarbamoylamino)ethyl]sulfanylbutanoic acid?
The IUPAC name of 3-methyl-2-[2-oxo-2-(propylcarbamoylamino)ethyl]sulfanylbutanoic acid (CID 105354229) is 3-methyl-2-[2-oxo-2-(propylcarbamoylamino)ethyl]sulfanylbutanoic acid.
What is the SMILES notation for 3-methyl-2-[2-oxo-2-(propylcarbamoylamino)ethyl]sulfanylbutanoic acid?
The canonical SMILES for 3-methyl-2-[2-oxo-2-(propylcarbamoylamino)ethyl]sulfanylbutanoic acid is CCCNC(=O)NC(=O)CSC(C(=O)O)C(C)C.
What is the InChIKey of 3-methyl-2-[2-oxo-2-(propylcarbamoylamino)ethyl]sulfanylbutanoic acid?
The InChIKey is OJYLIGMPRGCLKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O4S/c1-4-5-12-11(17)13-8(14)6-18-9(7(2)3)10(15)16/h7,9H,4-6H2,1-3H3,(H,15,16)(H2,12,13,14,17).
What are the key properties of 3-methyl-2-[2-oxo-2-(propylcarbamoylamino)ethyl]sulfanylbutanoic acid?
3-methyl-2-[2-oxo-2-(propylcarbamoylamino)ethyl]sulfanylbutanoic acid has a molecular weight of 276.36 g/mol, XLogP of 1.06, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[2-oxo-2-(propylcarbamoylamino)ethyl]sulfanylbutanoic acid is sourced from PubChem (CID 105354229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).