4-[[2-methoxyethyl(3-methoxypropyl)carbamoyl]amino]-4-oxobut-2-enoic acid

C12H20N2O6 — CID 76910282

IUPAC4-[[2-methoxyethyl(3-methoxypropyl)carbamoyl]amino]-4-oxobut-2-enoic acid
SMILESCOCCCN(CCOC)C(=O)NC(=O)C=CC(=O)O
InChIInChI=1S/C12H20N2O6/c1-19-8-3-6-14(7-9-20-2)12(18)13-10(15)4-5-11(16)17/h4-5H,3,6-9H2,1-2H3,(H,16,17)(H,13,15,18)
InChIKeySNSXFHLMEXKECC-UHFFFAOYSA-N
MW288.30 g/mol
LogP-0.15
Rot. Bonds9

About 4-[[2-methoxyethyl(3-methoxypropyl)carbamoyl]amino]-4-oxobut-2-enoic acid

4-[[2-methoxyethyl(3-methoxypropyl)carbamoyl]amino]-4-oxobut-2-enoic acid (PubChem CID 76910282) has the molecular formula C12H20N2O6 and a molecular weight of 288.30 g/mol. Its IUPAC name is 4-[[2-methoxyethyl(3-methoxypropyl)carbamoyl]amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[[2-methoxyethyl(3-methoxypropyl)carbamoyl]amino]-4-oxobut-2-enoic acid
PubChem CID76910282
Molecular FormulaC12H20N2O6
Molecular Weight288.30 g/mol
Exact Mass288.13
IUPAC Name4-[[2-methoxyethyl(3-methoxypropyl)carbamoyl]amino]-4-oxobut-2-enoic acid
SMILESCOCCCN(CCOC)C(=O)NC(=O)C=CC(=O)O
InChIInChI=1S/C12H20N2O6/c1-19-8-3-6-14(7-9-20-2)12(18)13-10(15)4-5-11(16)17/h4-5H,3,6-9H2,1-2H3,(H,16,17)(H,13,15,18)
InChIKeySNSXFHLMEXKECC-UHFFFAOYSA-N
XLogP-0.15
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 5-0.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[[2-methoxyethyl(3-methoxypropyl)carbamoyl]amino]-4-oxobut-2-enoic acid with MolForge

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Related Compounds

3-[[2-methoxyethyl(3-methoxypropyl)carbamoyl]amino]-2-methylpropanoic acid
CID 62668666
4-[2-[2-methoxyethyl(methyl)amino]ethylamino]-4-oxobut-2-enoic acid
CID 76950647
2-[2-[[2-methoxyethyl(3-methoxypropyl)carbamoyl]amino]ethoxy]acetic acid
CID 79463155
2-bromo-N-(2-methoxyethyl)-N-(3-methoxypropyl)acetamide
CID 63678594
2-[1-[[2-methoxyethyl(3-methoxypropyl)carbamoyl]amino]cyclobutyl]acetic acid
CID 79842452
2-chloro-N-(2-methoxyethyl)-N-(3-methoxypropyl)acetamide
CID 60981148
3-[2-methoxyethyl(3-methoxypropyl)amino]-2-methyl-3-oxopropanoic acid
CID 114896858
3-ethyl-1,1-bis(2-methoxyethyl)urea
CID 108890462
4-[[2-methoxyethyl(prop-2-enyl)carbamoyl]amino]-4-oxobutanoic acid
CID 103339539
(E)-4-[[ethyl(2-methylpropyl)carbamoyl]amino]-4-oxobut-2-enoic acid
CID 43273994
3-[2-methoxyethyl(3-methoxypropyl)carbamoyl]cyclopentane-1-carboxylic acid
CID 103550455
1-[2-methoxyethyl(3-methoxypropyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 62096795

Frequently Asked Questions

What is the IUPAC name of 4-[[2-methoxyethyl(3-methoxypropyl)carbamoyl]amino]-4-oxobut-2-enoic acid?
The IUPAC name of 4-[[2-methoxyethyl(3-methoxypropyl)carbamoyl]amino]-4-oxobut-2-enoic acid (CID 76910282) is 4-[[2-methoxyethyl(3-methoxypropyl)carbamoyl]amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[[2-methoxyethyl(3-methoxypropyl)carbamoyl]amino]-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[[2-methoxyethyl(3-methoxypropyl)carbamoyl]amino]-4-oxobut-2-enoic acid is COCCCN(CCOC)C(=O)NC(=O)C=CC(=O)O.
What is the InChIKey of 4-[[2-methoxyethyl(3-methoxypropyl)carbamoyl]amino]-4-oxobut-2-enoic acid?
The InChIKey is SNSXFHLMEXKECC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O6/c1-19-8-3-6-14(7-9-20-2)12(18)13-10(15)4-5-11(16)17/h4-5H,3,6-9H2,1-2H3,(H,16,17)(H,13,15,18).
What are the key properties of 4-[[2-methoxyethyl(3-methoxypropyl)carbamoyl]amino]-4-oxobut-2-enoic acid?
4-[[2-methoxyethyl(3-methoxypropyl)carbamoyl]amino]-4-oxobut-2-enoic acid has a molecular weight of 288.30 g/mol, XLogP of -0.15, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-methoxyethyl(3-methoxypropyl)carbamoyl]amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 76910282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).