4-[2-(3-methoxyphenyl)ethylcarbamoylamino]-4-oxobutanoic acid

C14H18N2O5 — CID 107855890

IUPAC4-[2-(3-methoxyphenyl)ethylcarbamoylamino]-4-oxobutanoic acid
SMILESCOc1cccc(CCNC(=O)NC(=O)CCC(=O)O)c1
InChIInChI=1S/C14H18N2O5/c1-21-11-4-2-3-10(9-11)7-8-15-14(20)16-12(17)5-6-13(18)19/h2-4,9H,5-8H2,1H3,(H,18,19)(H2,15,16,17,20)
InChIKeyIHYOVWQNXCVFLI-UHFFFAOYSA-N
MW294.31 g/mol
LogP0.93
Rot. Bonds7

About 4-[2-(3-methoxyphenyl)ethylcarbamoylamino]-4-oxobutanoic acid

4-[2-(3-methoxyphenyl)ethylcarbamoylamino]-4-oxobutanoic acid (PubChem CID 107855890) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is 4-[2-(3-methoxyphenyl)ethylcarbamoylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[2-(3-methoxyphenyl)ethylcarbamoylamino]-4-oxobutanoic acid
PubChem CID107855890
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC Name4-[2-(3-methoxyphenyl)ethylcarbamoylamino]-4-oxobutanoic acid
SMILESCOc1cccc(CCNC(=O)NC(=O)CCC(=O)O)c1
InChIInChI=1S/C14H18N2O5/c1-21-11-4-2-3-10(9-11)7-8-15-14(20)16-12(17)5-6-13(18)19/h2-4,9H,5-8H2,1H3,(H,18,19)(H2,15,16,17,20)
InChIKeyIHYOVWQNXCVFLI-UHFFFAOYSA-N
XLogP0.93
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 50.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-(3-methoxyphenyl)ethylamino]-4-oxobutanoic acid;hydrochloride
CID 170649983
4-[2-[3-[2-(3-methoxyphenoxy)ethoxy]phenyl]ethylamino]-4-oxobutanoic acid
CID 22685572
methyl 3-[2-(3-methoxyphenyl)ethylcarbamoylamino]propanoate
CID 108901083
2-hydroxy-N-[2-(3-methoxyphenyl)ethyl]acetamide
CID 94681482
N-[2-(3-methoxyphenyl)ethyl]-4-(methylamino)butanamide
CID 113266225
4-[2-(3-butoxyphenyl)ethylamino]-4-oxobutanoic acid
CID 22682317
2-amino-N-[2-(3-methoxyphenyl)ethyl]acetamide
CID 22690352
4-(2,2-dimethylhydrazinyl)-N-[2-(3-methoxyphenyl)ethyl]-4-oxobutanamide
CID 166390750
3-[ethyl-[2-(3-methoxyphenyl)ethylcarbamoyl]amino]propanoic acid
CID 107843104
N-[2-(3-methoxyphenyl)ethyl]-2-oxopropanamide
CID 110478240
1-[2-(4-methoxyphenyl)ethyl]-3-[(3-methoxyphenyl)methyl]urea
CID 51290894
1-(2,5-dimethoxyphenyl)-3-[2-(3-methoxyphenyl)ethyl]urea
CID 23880823

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-methoxyphenyl)ethylcarbamoylamino]-4-oxobutanoic acid?
The IUPAC name of 4-[2-(3-methoxyphenyl)ethylcarbamoylamino]-4-oxobutanoic acid (CID 107855890) is 4-[2-(3-methoxyphenyl)ethylcarbamoylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[2-(3-methoxyphenyl)ethylcarbamoylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-[2-(3-methoxyphenyl)ethylcarbamoylamino]-4-oxobutanoic acid is COc1cccc(CCNC(=O)NC(=O)CCC(=O)O)c1.
What is the InChIKey of 4-[2-(3-methoxyphenyl)ethylcarbamoylamino]-4-oxobutanoic acid?
The InChIKey is IHYOVWQNXCVFLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5/c1-21-11-4-2-3-10(9-11)7-8-15-14(20)16-12(17)5-6-13(18)19/h2-4,9H,5-8H2,1H3,(H,18,19)(H2,15,16,17,20).
What are the key properties of 4-[2-(3-methoxyphenyl)ethylcarbamoylamino]-4-oxobutanoic acid?
4-[2-(3-methoxyphenyl)ethylcarbamoylamino]-4-oxobutanoic acid has a molecular weight of 294.31 g/mol, XLogP of 0.93, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-methoxyphenyl)ethylcarbamoylamino]-4-oxobutanoic acid is sourced from PubChem (CID 107855890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).