(Z)-2,3-dimethyl-4-[[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]amino]-4-oxobut-2-enoic acid

C13H20N2O4 — CID 55256557

IUPAC(Z)-2,3-dimethyl-4-[[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]amino]-4-oxobut-2-enoic acid
SMILESC/C(C(=O)O)=C(\C)C(=O)NC(=O)N(C)CC1CC1C
InChIInChI=1S/C13H20N2O4/c1-7-5-10(7)6-15(4)13(19)14-11(16)8(2)9(3)12(17)18/h7,10H,5-6H2,1-4H3,(H,17,18)(H,14,16,19)/b9-8-
InChIKeyQHEJRYRTRLXPRN-HJWRWDBZSA-N
MW268.31 g/mol
LogP1.23
Rot. Bonds4

About (Z)-2,3-dimethyl-4-[[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]amino]-4-oxobut-2-enoic acid

(Z)-2,3-dimethyl-4-[[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]amino]-4-oxobut-2-enoic acid (PubChem CID 55256557) has the molecular formula C13H20N2O4 and a molecular weight of 268.31 g/mol. Its IUPAC name is (Z)-2,3-dimethyl-4-[[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-2,3-dimethyl-4-[[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]amino]-4-oxobut-2-enoic acid
PubChem CID55256557
Molecular FormulaC13H20N2O4
Molecular Weight268.31 g/mol
Exact Mass268.14
IUPAC Name(Z)-2,3-dimethyl-4-[[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]amino]-4-oxobut-2-enoic acid
SMILESC/C(C(=O)O)=C(\C)C(=O)NC(=O)N(C)CC1CC1C
InChIInChI=1S/C13H20N2O4/c1-7-5-10(7)6-15(4)13(19)14-11(16)8(2)9(3)12(17)18/h7,10H,5-6H2,1-4H3,(H,17,18)(H,14,16,19)/b9-8-
InChIKeyQHEJRYRTRLXPRN-HJWRWDBZSA-N
XLogP1.23
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (Z)-2,3-dimethyl-4-[[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]amino]-4-oxobut-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (Z)-2,3-dimethyl-4-[[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]amino]-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-2,3-dimethyl-4-[[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]amino]-4-oxobut-2-enoic acid (CID 55256557) is (Z)-2,3-dimethyl-4-[[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-2,3-dimethyl-4-[[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]amino]-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-2,3-dimethyl-4-[[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]amino]-4-oxobut-2-enoic acid is C/C(C(=O)O)=C(\C)C(=O)NC(=O)N(C)CC1CC1C.
What is the InChIKey of (Z)-2,3-dimethyl-4-[[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]amino]-4-oxobut-2-enoic acid?
The InChIKey is QHEJRYRTRLXPRN-HJWRWDBZSA-N. The full InChI is InChI=1S/C13H20N2O4/c1-7-5-10(7)6-15(4)13(19)14-11(16)8(2)9(3)12(17)18/h7,10H,5-6H2,1-4H3,(H,17,18)(H,14,16,19)/b9-8-.
What are the key properties of (Z)-2,3-dimethyl-4-[[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]amino]-4-oxobut-2-enoic acid?
(Z)-2,3-dimethyl-4-[[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]amino]-4-oxobut-2-enoic acid has a molecular weight of 268.31 g/mol, XLogP of 1.23, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2,3-dimethyl-4-[[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 55256557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).