4-[1-(3-chlorophenyl)ethylcarbamoylamino]-4-oxobut-2-enoic acid

C13H13ClN2O4 — CID 76905495

IUPAC4-[1-(3-chlorophenyl)ethylcarbamoylamino]-4-oxobut-2-enoic acid
SMILESCC(NC(=O)NC(=O)C=CC(=O)O)c1cccc(Cl)c1
InChIInChI=1S/C13H13ClN2O4/c1-8(9-3-2-4-10(14)7-9)15-13(20)16-11(17)5-6-12(18)19/h2-8H,1H3,(H,18,19)(H2,15,16,17,20)
InChIKeyBVLWLYGZUSSKKU-UHFFFAOYSA-N
MW296.71 g/mol
LogP1.87
Rot. Bonds4

About 4-[1-(3-chlorophenyl)ethylcarbamoylamino]-4-oxobut-2-enoic acid

4-[1-(3-chlorophenyl)ethylcarbamoylamino]-4-oxobut-2-enoic acid (PubChem CID 76905495) has the molecular formula C13H13ClN2O4 and a molecular weight of 296.71 g/mol. Its IUPAC name is 4-[1-(3-chlorophenyl)ethylcarbamoylamino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[1-(3-chlorophenyl)ethylcarbamoylamino]-4-oxobut-2-enoic acid
PubChem CID76905495
Molecular FormulaC13H13ClN2O4
Molecular Weight296.71 g/mol
Exact Mass296.06
IUPAC Name4-[1-(3-chlorophenyl)ethylcarbamoylamino]-4-oxobut-2-enoic acid
SMILESCC(NC(=O)NC(=O)C=CC(=O)O)c1cccc(Cl)c1
InChIInChI=1S/C13H13ClN2O4/c1-8(9-3-2-4-10(14)7-9)15-13(20)16-11(17)5-6-12(18)19/h2-8H,1H3,(H,18,19)(H2,15,16,17,20)
InChIKeyBVLWLYGZUSSKKU-UHFFFAOYSA-N
XLogP1.87
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.71
LogP ≤ 51.87
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

1-[1-(3-chlorophenyl)ethyl]-3-methylurea
CID 47127326
(E)-4-[1-(3-chlorophenyl)ethylamino]but-2-enoic acid
CID 103242505
1-benzyl-3-[(1S)-1-(3-chlorophenyl)ethyl]urea
CID 27533669
1-[1-(3-chlorophenyl)ethyl]-3-pentan-2-ylurea
CID 42952666
2-[1-(3-chlorophenyl)ethylcarbamoylamino]-2-ethylbutanoic acid
CID 79815010
1-[1-(3-chlorophenyl)ethyl]-3-(2,2-dimethylpropyl)urea
CID 112839734
2-chloro-N-[1-(3-chlorophenyl)ethyl]acetamide
CID 3764710
(2S)-2-[1-(3-chlorophenyl)ethylcarbamoylamino]pentanoic acid
CID 107566512
1-[1-(3-chlorophenyl)ethyl]-3-(2,2,2-trifluoroethyl)urea
CID 47134201
1-[1-(3-chlorophenyl)ethyl]-3-(3-methylphenyl)urea
CID 47103423
(E)-4-[1-(3-chlorophenyl)propan-2-ylamino]-4-oxobut-2-enoic acid
CID 54867885
(2S)-4-amino-2-[1-(3-chlorophenyl)ethylcarbamoylamino]-4-oxobutanoic acid
CID 63718308

Frequently Asked Questions

What is the IUPAC name of 4-[1-(3-chlorophenyl)ethylcarbamoylamino]-4-oxobut-2-enoic acid?
The IUPAC name of 4-[1-(3-chlorophenyl)ethylcarbamoylamino]-4-oxobut-2-enoic acid (CID 76905495) is 4-[1-(3-chlorophenyl)ethylcarbamoylamino]-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[1-(3-chlorophenyl)ethylcarbamoylamino]-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[1-(3-chlorophenyl)ethylcarbamoylamino]-4-oxobut-2-enoic acid is CC(NC(=O)NC(=O)C=CC(=O)O)c1cccc(Cl)c1.
What is the InChIKey of 4-[1-(3-chlorophenyl)ethylcarbamoylamino]-4-oxobut-2-enoic acid?
The InChIKey is BVLWLYGZUSSKKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O4/c1-8(9-3-2-4-10(14)7-9)15-13(20)16-11(17)5-6-12(18)19/h2-8H,1H3,(H,18,19)(H2,15,16,17,20).
What are the key properties of 4-[1-(3-chlorophenyl)ethylcarbamoylamino]-4-oxobut-2-enoic acid?
4-[1-(3-chlorophenyl)ethylcarbamoylamino]-4-oxobut-2-enoic acid has a molecular weight of 296.71 g/mol, XLogP of 1.87, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3-chlorophenyl)ethylcarbamoylamino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 76905495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).