4-[3-methoxypropyl(methyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid

C11H19NO4 — CID 76991887

IUPAC4-[3-methoxypropyl(methyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCOCCCN(C)C(=O)C(C)=C(C)C(=O)O
InChIInChI=1S/C11H19NO4/c1-8(9(2)11(14)15)10(13)12(3)6-5-7-16-4/h5-7H2,1-4H3,(H,14,15)
InChIKeyBMTFWXZMEAQWND-UHFFFAOYSA-N
MW229.28 g/mol
LogP0.90
Rot. Bonds6

About 4-[3-methoxypropyl(methyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid

4-[3-methoxypropyl(methyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid (PubChem CID 76991887) has the molecular formula C11H19NO4 and a molecular weight of 229.28 g/mol. Its IUPAC name is 4-[3-methoxypropyl(methyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[3-methoxypropyl(methyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
PubChem CID76991887
Molecular FormulaC11H19NO4
Molecular Weight229.28 g/mol
Exact Mass229.13
IUPAC Name4-[3-methoxypropyl(methyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCOCCCN(C)C(=O)C(C)=C(C)C(=O)O
InChIInChI=1S/C11H19NO4/c1-8(9(2)11(14)15)10(13)12(3)6-5-7-16-4/h5-7H2,1-4H3,(H,14,15)
InChIKeyBMTFWXZMEAQWND-UHFFFAOYSA-N
XLogP0.90
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[2-methoxyethyl(propan-2-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 82948546
2-[2-[3-methoxypropyl(methyl)amino]-2-oxoethyl]sulfanylacetic acid
CID 104569893
2-amino-N-(3-methoxypropyl)-N-methylpropanamide
CID 63010028
3-[[3-methoxypropyl(methyl)carbamoyl]amino]propanoic acid
CID 62997589
4-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76992822
2-amino-5-methoxy-N-(3-methoxypropyl)-N-methylpentanamide
CID 81088448
1-[3-methoxypropyl(methyl)carbamoyl]cyclobutane-1-carboxylic acid
CID 62985662
acetic acid;2-methoxy-N,N-dimethylethanamine
CID 173078438
2-amino-N-(3-methoxypropyl)-N-methylbutanamide
CID 63010217
(2S)-2-amino-N-(3-methoxypropyl)-N-methylbutanamide
CID 79023136
cis-(1S,2R)-2-[3-methoxypropyl(methyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 94912240
2-ethyl-2-[[3-methoxypropyl(methyl)carbamoyl]amino]butanoic acid
CID 79803516

Frequently Asked Questions

What is the IUPAC name of 4-[3-methoxypropyl(methyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The IUPAC name of 4-[3-methoxypropyl(methyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid (CID 76991887) is 4-[3-methoxypropyl(methyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[3-methoxypropyl(methyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[3-methoxypropyl(methyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid is COCCCN(C)C(=O)C(C)=C(C)C(=O)O.
What is the InChIKey of 4-[3-methoxypropyl(methyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The InChIKey is BMTFWXZMEAQWND-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO4/c1-8(9(2)11(14)15)10(13)12(3)6-5-7-16-4/h5-7H2,1-4H3,(H,14,15).
What are the key properties of 4-[3-methoxypropyl(methyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid?
4-[3-methoxypropyl(methyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid has a molecular weight of 229.28 g/mol, XLogP of 0.90, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-methoxypropyl(methyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 76991887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).