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

C12H18N2O4 — CID 55168506

IUPAC(Z)-4-[(2,2-dimethylcyclopropyl)carbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESC/C(C(=O)O)=C(\C)C(=O)NC(=O)NC1CC1(C)C
InChIInChI=1S/C12H18N2O4/c1-6(7(2)10(16)17)9(15)14-11(18)13-8-5-12(8,3)4/h8H,5H2,1-4H3,(H,16,17)(H2,13,14,15,18)/b7-6-
InChIKeyPTBIJKWWPRTHDO-SREVYHEPSA-N
MW254.29 g/mol
LogP1.03
Rot. Bonds3

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

(Z)-4-[(2,2-dimethylcyclopropyl)carbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid (PubChem CID 55168506) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is (Z)-4-[(2,2-dimethylcyclopropyl)carbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-[(2,2-dimethylcyclopropyl)carbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
PubChem CID55168506
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Name(Z)-4-[(2,2-dimethylcyclopropyl)carbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESC/C(C(=O)O)=C(\C)C(=O)NC(=O)NC1CC1(C)C
InChIInChI=1S/C12H18N2O4/c1-6(7(2)10(16)17)9(15)14-11(18)13-8-5-12(8,3)4/h8H,5H2,1-4H3,(H,16,17)(H2,13,14,15,18)/b7-6-
InChIKeyPTBIJKWWPRTHDO-SREVYHEPSA-N
XLogP1.03
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 51.03
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 (Z)-4-[(2,2-dimethylcyclopropyl)carbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-[(2,2-dimethylcyclopropyl)carbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid (CID 55168506) is (Z)-4-[(2,2-dimethylcyclopropyl)carbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-[(2,2-dimethylcyclopropyl)carbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-[(2,2-dimethylcyclopropyl)carbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid is C/C(C(=O)O)=C(\C)C(=O)NC(=O)NC1CC1(C)C.
What is the InChIKey of (Z)-4-[(2,2-dimethylcyclopropyl)carbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The InChIKey is PTBIJKWWPRTHDO-SREVYHEPSA-N. The full InChI is InChI=1S/C12H18N2O4/c1-6(7(2)10(16)17)9(15)14-11(18)13-8-5-12(8,3)4/h8H,5H2,1-4H3,(H,16,17)(H2,13,14,15,18)/b7-6-.
What are the key properties of (Z)-4-[(2,2-dimethylcyclopropyl)carbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid?
(Z)-4-[(2,2-dimethylcyclopropyl)carbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid has a molecular weight of 254.29 g/mol, XLogP of 1.03, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[(2,2-dimethylcyclopropyl)carbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 55168506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).