3-[(2-ethoxy-2-oxoethyl)carbamoylamino]-4-methoxybenzoic acid

C13H16N2O6 — CID 63744645

IUPAC3-[(2-ethoxy-2-oxoethyl)carbamoylamino]-4-methoxybenzoic acid
SMILESCCOC(=O)CNC(=O)Nc1cc(C(=O)O)ccc1OC
InChIInChI=1S/C13H16N2O6/c1-3-21-11(16)7-14-13(19)15-9-6-8(12(17)18)4-5-10(9)20-2/h4-6H,3,7H2,1-2H3,(H,17,18)(H2,14,15,19)
InChIKeyADQPIILQILCKKJ-UHFFFAOYSA-N
MW296.28 g/mol
LogP1.08
Rot. Bonds6

About 3-[(2-ethoxy-2-oxoethyl)carbamoylamino]-4-methoxybenzoic acid

3-[(2-ethoxy-2-oxoethyl)carbamoylamino]-4-methoxybenzoic acid (PubChem CID 63744645) has the molecular formula C13H16N2O6 and a molecular weight of 296.28 g/mol. Its IUPAC name is 3-[(2-ethoxy-2-oxoethyl)carbamoylamino]-4-methoxybenzoic acid.

Molecular Properties

Compound Name3-[(2-ethoxy-2-oxoethyl)carbamoylamino]-4-methoxybenzoic acid
PubChem CID63744645
Molecular FormulaC13H16N2O6
Molecular Weight296.28 g/mol
Exact Mass296.10
IUPAC Name3-[(2-ethoxy-2-oxoethyl)carbamoylamino]-4-methoxybenzoic acid
SMILESCCOC(=O)CNC(=O)Nc1cc(C(=O)O)ccc1OC
InChIInChI=1S/C13H16N2O6/c1-3-21-11(16)7-14-13(19)15-9-6-8(12(17)18)4-5-10(9)20-2/h4-6H,3,7H2,1-2H3,(H,17,18)(H2,14,15,19)
InChIKeyADQPIILQILCKKJ-UHFFFAOYSA-N
XLogP1.08
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-methoxy-3-[(3-methoxy-3-oxopropyl)carbamoylamino]benzoic acid
CID 63742611
4-methoxy-3-(propylcarbamoylamino)benzoic acid
CID 63744455
4-methoxy-3-(prop-2-enylcarbamoylamino)benzoic acid
CID 63742260
4-methoxy-3-[(3-methoxy-2-methylpropyl)carbamoylamino]benzoic acid
CID 63744816
3-[[(2S)-2-amino-3-methylpentanoyl]amino]-4-methoxybenzoic acid
CID 63744628
3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-methoxybenzoic acid
CID 63742251
4-methoxy-3-(2-methylpropanoylamino)benzoic acid
CID 63742748
methyl 2-[(5-chloro-2-methoxyphenyl)carbamoylamino]acetate
CID 108875604
4-methoxy-3-(propylcarbamothioylamino)benzoic acid
CID 100555293
3-[[(2S)-2-aminohexanoyl]amino]-4-methoxybenzoic acid
CID 107145552
4-methoxy-3-(1,2-oxazol-5-ylmethylcarbamoylamino)benzoic acid
CID 106421198
2-[(5-ethyl-2-methoxyphenyl)carbamoylamino]acetic acid
CID 82499428

Frequently Asked Questions

What is the IUPAC name of 3-[(2-ethoxy-2-oxoethyl)carbamoylamino]-4-methoxybenzoic acid?
The IUPAC name of 3-[(2-ethoxy-2-oxoethyl)carbamoylamino]-4-methoxybenzoic acid (CID 63744645) is 3-[(2-ethoxy-2-oxoethyl)carbamoylamino]-4-methoxybenzoic acid.
What is the SMILES notation for 3-[(2-ethoxy-2-oxoethyl)carbamoylamino]-4-methoxybenzoic acid?
The canonical SMILES for 3-[(2-ethoxy-2-oxoethyl)carbamoylamino]-4-methoxybenzoic acid is CCOC(=O)CNC(=O)Nc1cc(C(=O)O)ccc1OC.
What is the InChIKey of 3-[(2-ethoxy-2-oxoethyl)carbamoylamino]-4-methoxybenzoic acid?
The InChIKey is ADQPIILQILCKKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O6/c1-3-21-11(16)7-14-13(19)15-9-6-8(12(17)18)4-5-10(9)20-2/h4-6H,3,7H2,1-2H3,(H,17,18)(H2,14,15,19).
What are the key properties of 3-[(2-ethoxy-2-oxoethyl)carbamoylamino]-4-methoxybenzoic acid?
3-[(2-ethoxy-2-oxoethyl)carbamoylamino]-4-methoxybenzoic acid has a molecular weight of 296.28 g/mol, XLogP of 1.08, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-ethoxy-2-oxoethyl)carbamoylamino]-4-methoxybenzoic acid is sourced from PubChem (CID 63744645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).