2,3-dimethyl-4-[(2-methylcyclopentyl)carbamoylamino]-4-oxobut-2-enoic acid

C13H20N2O4 — CID 76993602

IUPAC2,3-dimethyl-4-[(2-methylcyclopentyl)carbamoylamino]-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)NC(=O)NC1CCCC1C
InChIInChI=1S/C13H20N2O4/c1-7-5-4-6-10(7)14-13(19)15-11(16)8(2)9(3)12(17)18/h7,10H,4-6H2,1-3H3,(H,17,18)(H2,14,15,16,19)
InChIKeyLYQKYHFZYXYGBD-UHFFFAOYSA-N
MW268.31 g/mol
LogP1.42
Rot. Bonds3

About 2,3-dimethyl-4-[(2-methylcyclopentyl)carbamoylamino]-4-oxobut-2-enoic acid

2,3-dimethyl-4-[(2-methylcyclopentyl)carbamoylamino]-4-oxobut-2-enoic acid (PubChem CID 76993602) has the molecular formula C13H20N2O4 and a molecular weight of 268.31 g/mol. Its IUPAC name is 2,3-dimethyl-4-[(2-methylcyclopentyl)carbamoylamino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name2,3-dimethyl-4-[(2-methylcyclopentyl)carbamoylamino]-4-oxobut-2-enoic acid
PubChem CID76993602
Molecular FormulaC13H20N2O4
Molecular Weight268.31 g/mol
Exact Mass268.14
IUPAC Name2,3-dimethyl-4-[(2-methylcyclopentyl)carbamoylamino]-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)NC(=O)NC1CCCC1C
InChIInChI=1S/C13H20N2O4/c1-7-5-4-6-10(7)14-13(19)15-11(16)8(2)9(3)12(17)18/h7,10H,4-6H2,1-3H3,(H,17,18)(H2,14,15,16,19)
InChIKeyLYQKYHFZYXYGBD-UHFFFAOYSA-N
XLogP1.42
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(2,2-dimethylcyclopentyl)carbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 79877852
3-chloro-N-[(2-methylcyclopentyl)carbamoyl]propanamide
CID 63279383
4-[(2,2-dimethylcyclohexyl)carbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 79870653
4-[(1,1-dioxothian-3-yl)carbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 77013071
(2-methylcyclopentyl)urea
CID 63281869
2-[(2,3-dimethylcyclohexyl)amino]-2-oxoacetic acid
CID 43445011
4-[(2-aminocyclohexyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76993018
N-[[(1S,2R)-2-methylcyclohexyl]carbamoyl]-2-methylsulfanylacetamide
CID 94157809
1-(2-methylcycloheptyl)-3-propan-2-ylurea
CID 115660988
1-ethyl-3-(2-methylcyclohexyl)urea
CID 112682943
(2S)-2-hydroxy-3-[(2-methylcyclopentyl)carbamoylamino]propanoic acid
CID 107839920
(2R)-3,3-dimethyl-2-[(2-methylcyclopentyl)carbamoylamino]butanoic acid
CID 103928020

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-4-[(2-methylcyclopentyl)carbamoylamino]-4-oxobut-2-enoic acid?
The IUPAC name of 2,3-dimethyl-4-[(2-methylcyclopentyl)carbamoylamino]-4-oxobut-2-enoic acid (CID 76993602) is 2,3-dimethyl-4-[(2-methylcyclopentyl)carbamoylamino]-4-oxobut-2-enoic acid.
What is the SMILES notation for 2,3-dimethyl-4-[(2-methylcyclopentyl)carbamoylamino]-4-oxobut-2-enoic acid?
The canonical SMILES for 2,3-dimethyl-4-[(2-methylcyclopentyl)carbamoylamino]-4-oxobut-2-enoic acid is CC(C(=O)O)=C(C)C(=O)NC(=O)NC1CCCC1C.
What is the InChIKey of 2,3-dimethyl-4-[(2-methylcyclopentyl)carbamoylamino]-4-oxobut-2-enoic acid?
The InChIKey is LYQKYHFZYXYGBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4/c1-7-5-4-6-10(7)14-13(19)15-11(16)8(2)9(3)12(17)18/h7,10H,4-6H2,1-3H3,(H,17,18)(H2,14,15,16,19).
What are the key properties of 2,3-dimethyl-4-[(2-methylcyclopentyl)carbamoylamino]-4-oxobut-2-enoic acid?
2,3-dimethyl-4-[(2-methylcyclopentyl)carbamoylamino]-4-oxobut-2-enoic acid has a molecular weight of 268.31 g/mol, XLogP of 1.42, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-4-[(2-methylcyclopentyl)carbamoylamino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 76993602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).