4-(6-methylheptan-2-ylcarbamoylamino)-4-oxobut-2-enoic acid

C13H22N2O4 — CID 61470460

IUPAC4-(6-methylheptan-2-ylcarbamoylamino)-4-oxobut-2-enoic acid
SMILESCC(C)CCCC(C)NC(=O)NC(=O)C=CC(=O)O
InChIInChI=1S/C13H22N2O4/c1-9(2)5-4-6-10(3)14-13(19)15-11(16)7-8-12(17)18/h7-10H,4-6H2,1-3H3,(H,17,18)(H2,14,15,16,19)
InChIKeyNSWMJSWLZCEWNN-UHFFFAOYSA-N
MW270.33 g/mol
LogP1.67
Rot. Bonds7

About 4-(6-methylheptan-2-ylcarbamoylamino)-4-oxobut-2-enoic acid

4-(6-methylheptan-2-ylcarbamoylamino)-4-oxobut-2-enoic acid (PubChem CID 61470460) has the molecular formula C13H22N2O4 and a molecular weight of 270.33 g/mol. Its IUPAC name is 4-(6-methylheptan-2-ylcarbamoylamino)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-(6-methylheptan-2-ylcarbamoylamino)-4-oxobut-2-enoic acid
PubChem CID61470460
Molecular FormulaC13H22N2O4
Molecular Weight270.33 g/mol
Exact Mass270.16
IUPAC Name4-(6-methylheptan-2-ylcarbamoylamino)-4-oxobut-2-enoic acid
SMILESCC(C)CCCC(C)NC(=O)NC(=O)C=CC(=O)O
InChIInChI=1S/C13H22N2O4/c1-9(2)5-4-6-10(3)14-13(19)15-11(16)7-8-12(17)18/h7-10H,4-6H2,1-3H3,(H,17,18)(H2,14,15,16,19)
InChIKeyNSWMJSWLZCEWNN-UHFFFAOYSA-N
XLogP1.67
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 51.67
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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Frequently Asked Questions

What is the IUPAC name of 4-(6-methylheptan-2-ylcarbamoylamino)-4-oxobut-2-enoic acid?
The IUPAC name of 4-(6-methylheptan-2-ylcarbamoylamino)-4-oxobut-2-enoic acid (CID 61470460) is 4-(6-methylheptan-2-ylcarbamoylamino)-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-(6-methylheptan-2-ylcarbamoylamino)-4-oxobut-2-enoic acid?
The canonical SMILES for 4-(6-methylheptan-2-ylcarbamoylamino)-4-oxobut-2-enoic acid is CC(C)CCCC(C)NC(=O)NC(=O)C=CC(=O)O.
What is the InChIKey of 4-(6-methylheptan-2-ylcarbamoylamino)-4-oxobut-2-enoic acid?
The InChIKey is NSWMJSWLZCEWNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O4/c1-9(2)5-4-6-10(3)14-13(19)15-11(16)7-8-12(17)18/h7-10H,4-6H2,1-3H3,(H,17,18)(H2,14,15,16,19).
What are the key properties of 4-(6-methylheptan-2-ylcarbamoylamino)-4-oxobut-2-enoic acid?
4-(6-methylheptan-2-ylcarbamoylamino)-4-oxobut-2-enoic acid has a molecular weight of 270.33 g/mol, XLogP of 1.67, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-methylheptan-2-ylcarbamoylamino)-4-oxobut-2-enoic acid is sourced from PubChem (CID 61470460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).