(E)-4-[[2-(2-methoxyethyl)phenyl]carbamoylamino]-4-oxobut-2-enoic acid

C14H16N2O5 — CID 102906598

IUPAC(E)-4-[[2-(2-methoxyethyl)phenyl]carbamoylamino]-4-oxobut-2-enoic acid
SMILESCOCCc1ccccc1NC(=O)NC(=O)/C=C/C(=O)O
InChIInChI=1S/C14H16N2O5/c1-21-9-8-10-4-2-3-5-11(10)15-14(20)16-12(17)6-7-13(18)19/h2-7H,8-9H2,1H3,(H,18,19)(H2,15,16,17,20)/b7-6+
InChIKeyJSNKBCNDZHDNPF-VOTSOKGWSA-N
MW292.29 g/mol
LogP1.16
Rot. Bonds6

About (E)-4-[[2-(2-methoxyethyl)phenyl]carbamoylamino]-4-oxobut-2-enoic acid

(E)-4-[[2-(2-methoxyethyl)phenyl]carbamoylamino]-4-oxobut-2-enoic acid (PubChem CID 102906598) has the molecular formula C14H16N2O5 and a molecular weight of 292.29 g/mol. Its IUPAC name is (E)-4-[[2-(2-methoxyethyl)phenyl]carbamoylamino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[[2-(2-methoxyethyl)phenyl]carbamoylamino]-4-oxobut-2-enoic acid
PubChem CID102906598
Molecular FormulaC14H16N2O5
Molecular Weight292.29 g/mol
Exact Mass292.11
IUPAC Name(E)-4-[[2-(2-methoxyethyl)phenyl]carbamoylamino]-4-oxobut-2-enoic acid
SMILESCOCCc1ccccc1NC(=O)NC(=O)/C=C/C(=O)O
InChIInChI=1S/C14H16N2O5/c1-21-9-8-10-4-2-3-5-11(10)15-14(20)16-12(17)6-7-13(18)19/h2-7H,8-9H2,1H3,(H,18,19)(H2,15,16,17,20)/b7-6+
InChIKeyJSNKBCNDZHDNPF-VOTSOKGWSA-N
XLogP1.16
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 51.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[2-(2-methoxyethyl)anilino]prop-2-enoic acid
CID 103268817
(E)-4-[2-(methoxymethyl)anilino]-4-oxobut-2-enoic acid
CID 54868087
(E)-4-amino-N-[2-(2-methoxyethyl)phenyl]but-2-enamide
CID 112746849
N-[2-(2-methoxyethyl)phenyl]-2-methylpropanamide
CID 18982774
3-[[2-(2-methoxyethyl)phenyl]carbamoylamino]propanoic acid
CID 102907015
3-[2-(2-methoxyethyl)phenyl]-1,1-dimethylurea
CID 102847778
5-[[2-(2-methoxyethyl)phenyl]carbamoyl]thiophene-2-carboxylic acid
CID 102907527
(E)-4-[2-(2-methoxyethyl)anilino]-3-methylbut-2-enoic acid
CID 103268799
(2S)-2-hydroxy-4-[[2-(2-methoxyethyl)phenyl]carbamoylamino]butanoic acid
CID 107841438
(E)-4-[(3-iodo-2-methylphenyl)carbamoylamino]-4-oxobut-2-enoic acid
CID 114257591
(2R)-2-amino-N-[2-(2-methoxyethyl)phenyl]-3-methylbutanamide
CID 102905806
2,3-dihydroxy-N-[2-(2-methoxyethyl)phenyl]benzamide
CID 102906466

Frequently Asked Questions

What is the IUPAC name of (E)-4-[[2-(2-methoxyethyl)phenyl]carbamoylamino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[[2-(2-methoxyethyl)phenyl]carbamoylamino]-4-oxobut-2-enoic acid (CID 102906598) is (E)-4-[[2-(2-methoxyethyl)phenyl]carbamoylamino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[[2-(2-methoxyethyl)phenyl]carbamoylamino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[[2-(2-methoxyethyl)phenyl]carbamoylamino]-4-oxobut-2-enoic acid is COCCc1ccccc1NC(=O)NC(=O)/C=C/C(=O)O.
What is the InChIKey of (E)-4-[[2-(2-methoxyethyl)phenyl]carbamoylamino]-4-oxobut-2-enoic acid?
The InChIKey is JSNKBCNDZHDNPF-VOTSOKGWSA-N. The full InChI is InChI=1S/C14H16N2O5/c1-21-9-8-10-4-2-3-5-11(10)15-14(20)16-12(17)6-7-13(18)19/h2-7H,8-9H2,1H3,(H,18,19)(H2,15,16,17,20)/b7-6+.
What are the key properties of (E)-4-[[2-(2-methoxyethyl)phenyl]carbamoylamino]-4-oxobut-2-enoic acid?
(E)-4-[[2-(2-methoxyethyl)phenyl]carbamoylamino]-4-oxobut-2-enoic acid has a molecular weight of 292.29 g/mol, XLogP of 1.16, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[[2-(2-methoxyethyl)phenyl]carbamoylamino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 102906598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).