(E)-4-[(2-methylcyclohexyl)methylcarbamoylamino]-4-oxobut-2-enoic acid

C13H20N2O4 — CID 55011790

IUPAC(E)-4-[(2-methylcyclohexyl)methylcarbamoylamino]-4-oxobut-2-enoic acid
SMILESCC1CCCCC1CNC(=O)NC(=O)/C=C/C(=O)O
InChIInChI=1S/C13H20N2O4/c1-9-4-2-3-5-10(9)8-14-13(19)15-11(16)6-7-12(17)18/h6-7,9-10H,2-5,8H2,1H3,(H,17,18)(H2,14,15,16,19)/b7-6+
InChIKeyMIEXQGWCBFCJRJ-VOTSOKGWSA-N
MW268.31 g/mol
LogP1.28
Rot. Bonds4

About (E)-4-[(2-methylcyclohexyl)methylcarbamoylamino]-4-oxobut-2-enoic acid

(E)-4-[(2-methylcyclohexyl)methylcarbamoylamino]-4-oxobut-2-enoic acid (PubChem CID 55011790) has the molecular formula C13H20N2O4 and a molecular weight of 268.31 g/mol. Its IUPAC name is (E)-4-[(2-methylcyclohexyl)methylcarbamoylamino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[(2-methylcyclohexyl)methylcarbamoylamino]-4-oxobut-2-enoic acid
PubChem CID55011790
Molecular FormulaC13H20N2O4
Molecular Weight268.31 g/mol
Exact Mass268.14
IUPAC Name(E)-4-[(2-methylcyclohexyl)methylcarbamoylamino]-4-oxobut-2-enoic acid
SMILESCC1CCCCC1CNC(=O)NC(=O)/C=C/C(=O)O
InChIInChI=1S/C13H20N2O4/c1-9-4-2-3-5-10(9)8-14-13(19)15-11(16)6-7-12(17)18/h6-7,9-10H,2-5,8H2,1H3,(H,17,18)(H2,14,15,16,19)/b7-6+
InChIKeyMIEXQGWCBFCJRJ-VOTSOKGWSA-N
XLogP1.28
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 51.28
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

2-chloro-N-[(2-methylcyclopentyl)methylcarbamoyl]acetamide
CID 107420081
(E)-4-oxo-4-(thian-2-ylmethylcarbamoylamino)but-2-enoic acid
CID 80601028
2-cyclohexyl-2-[(2-methylcyclopentyl)methylcarbamoylamino]acetic acid
CID 107419876
1-[(1-hydroxycyclobutyl)methyl]-3-[(2-methylcyclohexyl)methyl]urea
CID 111438461
3-hydroxy-2-[(2-methylcyclohexyl)methylcarbamoylamino]propanoic acid
CID 55011890
3-methyl-5-[(2-methylcyclopentyl)methylcarbamoylamino]-5-oxopentanoic acid
CID 107419034
1-tert-butyl-3-[(2-methylcyclopentyl)methyl]urea
CID 107417748
4-[(2-hydroxycyclopentyl)methylamino]-4-oxobut-2-enoic acid
CID 77125132
2-methyl-2-[(2-methylcyclohexyl)methylcarbamoylamino]butanoic acid
CID 79801680
(2-methylcyclopentyl)methylurea
CID 107417745
3-cyclopropyl-3-[(2-methylcyclohexyl)methylcarbamoylamino]propanoic acid
CID 82002968
3-[5-[(2-methylcyclohexyl)methylcarbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 76912828

Frequently Asked Questions

What is the IUPAC name of (E)-4-[(2-methylcyclohexyl)methylcarbamoylamino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[(2-methylcyclohexyl)methylcarbamoylamino]-4-oxobut-2-enoic acid (CID 55011790) is (E)-4-[(2-methylcyclohexyl)methylcarbamoylamino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[(2-methylcyclohexyl)methylcarbamoylamino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[(2-methylcyclohexyl)methylcarbamoylamino]-4-oxobut-2-enoic acid is CC1CCCCC1CNC(=O)NC(=O)/C=C/C(=O)O.
What is the InChIKey of (E)-4-[(2-methylcyclohexyl)methylcarbamoylamino]-4-oxobut-2-enoic acid?
The InChIKey is MIEXQGWCBFCJRJ-VOTSOKGWSA-N. The full InChI is InChI=1S/C13H20N2O4/c1-9-4-2-3-5-10(9)8-14-13(19)15-11(16)6-7-12(17)18/h6-7,9-10H,2-5,8H2,1H3,(H,17,18)(H2,14,15,16,19)/b7-6+.
What are the key properties of (E)-4-[(2-methylcyclohexyl)methylcarbamoylamino]-4-oxobut-2-enoic acid?
(E)-4-[(2-methylcyclohexyl)methylcarbamoylamino]-4-oxobut-2-enoic acid has a molecular weight of 268.31 g/mol, XLogP of 1.28, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(2-methylcyclohexyl)methylcarbamoylamino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 55011790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).