(E)-4-oxo-4-[(1-propan-2-ylcyclopropyl)methylcarbamoylamino]but-2-enoic acid

C12H18N2O4 — CID 114114061

IUPAC(E)-4-oxo-4-[(1-propan-2-ylcyclopropyl)methylcarbamoylamino]but-2-enoic acid
SMILESCC(C)C1(CNC(=O)NC(=O)/C=C/C(=O)O)CC1
InChIInChI=1S/C12H18N2O4/c1-8(2)12(5-6-12)7-13-11(18)14-9(15)3-4-10(16)17/h3-4,8H,5-7H2,1-2H3,(H,16,17)(H2,13,14,15,18)/b4-3+
InChIKeyJHFNCXLXNUIJGH-ONEGZZNKSA-N
MW254.29 g/mol
LogP0.89
Rot. Bonds5

About (E)-4-oxo-4-[(1-propan-2-ylcyclopropyl)methylcarbamoylamino]but-2-enoic acid

(E)-4-oxo-4-[(1-propan-2-ylcyclopropyl)methylcarbamoylamino]but-2-enoic acid (PubChem CID 114114061) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is (E)-4-oxo-4-[(1-propan-2-ylcyclopropyl)methylcarbamoylamino]but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-oxo-4-[(1-propan-2-ylcyclopropyl)methylcarbamoylamino]but-2-enoic acid
PubChem CID114114061
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Name(E)-4-oxo-4-[(1-propan-2-ylcyclopropyl)methylcarbamoylamino]but-2-enoic acid
SMILESCC(C)C1(CNC(=O)NC(=O)/C=C/C(=O)O)CC1
InChIInChI=1S/C12H18N2O4/c1-8(2)12(5-6-12)7-13-11(18)14-9(15)3-4-10(16)17/h3-4,8H,5-7H2,1-2H3,(H,16,17)(H2,13,14,15,18)/b4-3+
InChIKeyJHFNCXLXNUIJGH-ONEGZZNKSA-N
XLogP0.89
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 50.89
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 (E)-4-oxo-4-[(1-propan-2-ylcyclopropyl)methylcarbamoylamino]but-2-enoic acid?
The IUPAC name of (E)-4-oxo-4-[(1-propan-2-ylcyclopropyl)methylcarbamoylamino]but-2-enoic acid (CID 114114061) is (E)-4-oxo-4-[(1-propan-2-ylcyclopropyl)methylcarbamoylamino]but-2-enoic acid.
What is the SMILES notation for (E)-4-oxo-4-[(1-propan-2-ylcyclopropyl)methylcarbamoylamino]but-2-enoic acid?
The canonical SMILES for (E)-4-oxo-4-[(1-propan-2-ylcyclopropyl)methylcarbamoylamino]but-2-enoic acid is CC(C)C1(CNC(=O)NC(=O)/C=C/C(=O)O)CC1.
What is the InChIKey of (E)-4-oxo-4-[(1-propan-2-ylcyclopropyl)methylcarbamoylamino]but-2-enoic acid?
The InChIKey is JHFNCXLXNUIJGH-ONEGZZNKSA-N. The full InChI is InChI=1S/C12H18N2O4/c1-8(2)12(5-6-12)7-13-11(18)14-9(15)3-4-10(16)17/h3-4,8H,5-7H2,1-2H3,(H,16,17)(H2,13,14,15,18)/b4-3+.
What are the key properties of (E)-4-oxo-4-[(1-propan-2-ylcyclopropyl)methylcarbamoylamino]but-2-enoic acid?
(E)-4-oxo-4-[(1-propan-2-ylcyclopropyl)methylcarbamoylamino]but-2-enoic acid has a molecular weight of 254.29 g/mol, XLogP of 0.89, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-oxo-4-[(1-propan-2-ylcyclopropyl)methylcarbamoylamino]but-2-enoic acid is sourced from PubChem (CID 114114061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).