2,3-dimethyl-4-(3-methylsulfanylpropylcarbamoylamino)-4-oxobut-2-enoic acid

C11H18N2O4S — CID 76996486

IUPAC2,3-dimethyl-4-(3-methylsulfanylpropylcarbamoylamino)-4-oxobut-2-enoic acid
SMILESCSCCCNC(=O)NC(=O)C(C)=C(C)C(=O)O
InChIInChI=1S/C11H18N2O4S/c1-7(8(2)10(15)16)9(14)13-11(17)12-5-4-6-18-3/h4-6H2,1-3H3,(H,15,16)(H2,12,13,14,17)
InChIKeyFHZMROLWZPPTTN-UHFFFAOYSA-N
MW274.34 g/mol
LogP0.99
Rot. Bonds6

About 2,3-dimethyl-4-(3-methylsulfanylpropylcarbamoylamino)-4-oxobut-2-enoic acid

2,3-dimethyl-4-(3-methylsulfanylpropylcarbamoylamino)-4-oxobut-2-enoic acid (PubChem CID 76996486) has the molecular formula C11H18N2O4S and a molecular weight of 274.34 g/mol. Its IUPAC name is 2,3-dimethyl-4-(3-methylsulfanylpropylcarbamoylamino)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name2,3-dimethyl-4-(3-methylsulfanylpropylcarbamoylamino)-4-oxobut-2-enoic acid
PubChem CID76996486
Molecular FormulaC11H18N2O4S
Molecular Weight274.34 g/mol
Exact Mass274.10
IUPAC Name2,3-dimethyl-4-(3-methylsulfanylpropylcarbamoylamino)-4-oxobut-2-enoic acid
SMILESCSCCCNC(=O)NC(=O)C(C)=C(C)C(=O)O
InChIInChI=1S/C11H18N2O4S/c1-7(8(2)10(15)16)9(14)13-11(17)12-5-4-6-18-3/h4-6H2,1-3H3,(H,15,16)(H2,12,13,14,17)
InChIKeyFHZMROLWZPPTTN-UHFFFAOYSA-N
XLogP0.99
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[(3-amino-3-oxopropyl)carbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76992029
4-[(3-methoxy-3-oxopropyl)carbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76992069
4-[2-(diethylamino)ethylcarbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76991934
1-tert-butyl-3-(3-methylsulfanylpropyl)urea
CID 115693455
(E)-4-(5-methylsulfanylpentylcarbamoylamino)-4-oxobut-2-enoic acid
CID 114128331
N-(4-methylsulfanylbutyl)acetamide
CID 115635829
2,3-dimethyl-4-oxo-4-(2-pyrazol-1-ylethylcarbamoylamino)but-2-enoic acid
CID 76992391
2-methyl-2-(3-methylsulfanylpropylcarbamoylamino)butanoic acid
CID 79801622
2,3-dimethyl-4-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylcarbamoylamino]-4-oxobut-2-enoic acid
CID 106419376
ethane;1-(2-methyl-3-oxobutan-2-yl)-3-[2-(5-methylsulfanylpentylamino)ethyl]urea
CID 142314195
2,3-dimethyl-4-(2-methylsulfinylpropylcarbamoylamino)-4-oxobut-2-enoic acid
CID 104865608
4-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76991892

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-4-(3-methylsulfanylpropylcarbamoylamino)-4-oxobut-2-enoic acid?
The IUPAC name of 2,3-dimethyl-4-(3-methylsulfanylpropylcarbamoylamino)-4-oxobut-2-enoic acid (CID 76996486) is 2,3-dimethyl-4-(3-methylsulfanylpropylcarbamoylamino)-4-oxobut-2-enoic acid.
What is the SMILES notation for 2,3-dimethyl-4-(3-methylsulfanylpropylcarbamoylamino)-4-oxobut-2-enoic acid?
The canonical SMILES for 2,3-dimethyl-4-(3-methylsulfanylpropylcarbamoylamino)-4-oxobut-2-enoic acid is CSCCCNC(=O)NC(=O)C(C)=C(C)C(=O)O.
What is the InChIKey of 2,3-dimethyl-4-(3-methylsulfanylpropylcarbamoylamino)-4-oxobut-2-enoic acid?
The InChIKey is FHZMROLWZPPTTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O4S/c1-7(8(2)10(15)16)9(14)13-11(17)12-5-4-6-18-3/h4-6H2,1-3H3,(H,15,16)(H2,12,13,14,17).
What are the key properties of 2,3-dimethyl-4-(3-methylsulfanylpropylcarbamoylamino)-4-oxobut-2-enoic acid?
2,3-dimethyl-4-(3-methylsulfanylpropylcarbamoylamino)-4-oxobut-2-enoic acid has a molecular weight of 274.34 g/mol, XLogP of 0.99, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-4-(3-methylsulfanylpropylcarbamoylamino)-4-oxobut-2-enoic acid is sourced from PubChem (CID 76996486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).