3-(1-methoxypropan-2-ylcarbamoylamino)-2-methylbenzoic acid

C13H18N2O4 — CID 62948247

IUPAC3-(1-methoxypropan-2-ylcarbamoylamino)-2-methylbenzoic acid
SMILESCOCC(C)NC(=O)Nc1cccc(C(=O)O)c1C
InChIInChI=1S/C13H18N2O4/c1-8(7-19-3)14-13(18)15-11-6-4-5-10(9(11)2)12(16)17/h4-6,8H,7H2,1-3H3,(H,16,17)(H2,14,15,18)
InChIKeyOOWCKIRIOBGQNJ-UHFFFAOYSA-N
MW266.30 g/mol
LogP1.85
Rot. Bonds5

About 3-(1-methoxypropan-2-ylcarbamoylamino)-2-methylbenzoic acid

3-(1-methoxypropan-2-ylcarbamoylamino)-2-methylbenzoic acid (PubChem CID 62948247) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is 3-(1-methoxypropan-2-ylcarbamoylamino)-2-methylbenzoic acid.

Molecular Properties

Compound Name3-(1-methoxypropan-2-ylcarbamoylamino)-2-methylbenzoic acid
PubChem CID62948247
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name3-(1-methoxypropan-2-ylcarbamoylamino)-2-methylbenzoic acid
SMILESCOCC(C)NC(=O)Nc1cccc(C(=O)O)c1C
InChIInChI=1S/C13H18N2O4/c1-8(7-19-3)14-13(18)15-11-6-4-5-10(9(11)2)12(16)17/h4-6,8H,7H2,1-3H3,(H,16,17)(H2,14,15,18)
InChIKeyOOWCKIRIOBGQNJ-UHFFFAOYSA-N
XLogP1.85
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-(hexan-2-ylcarbamoylamino)-2-methylbenzoic acid
CID 62947766
3-(but-3-yn-2-ylcarbamoylamino)-2-methylbenzoic acid
CID 114418307
3-[[2-methoxyethyl(propan-2-yl)carbamoyl]amino]-2-methylbenzoic acid
CID 82938747
2-(4-methoxybutan-2-ylcarbamoylamino)-3-methylbenzoic acid
CID 64605302
3-(1-methoxypropan-2-ylcarbamoylamino)-5-methyl-1H-pyrrole-2-carboxylic acid
CID 113483155
3-(methoxycarbonylamino)-2-methylbenzoic acid
CID 62947415
3-(2-carboxypropanoylamino)-2-methylbenzoic acid
CID 114898046
3-(butan-2-ylcarbamoylamino)-2-hydroxybenzoic acid
CID 104833436
2-(1-methoxypropan-2-ylcarbamoylamino)thiophene-3-carboxylic acid
CID 55178855
1-(2-ethoxyphenyl)-3-[(2S)-1-methoxypropan-2-yl]urea
CID 94812234
3-(2-ethylbutanoylamino)-2-methylbenzoic acid
CID 6458658
3-(2,2-difluoroethylcarbamoylamino)-2-methylbenzoic acid
CID 115408111

Frequently Asked Questions

What is the IUPAC name of 3-(1-methoxypropan-2-ylcarbamoylamino)-2-methylbenzoic acid?
The IUPAC name of 3-(1-methoxypropan-2-ylcarbamoylamino)-2-methylbenzoic acid (CID 62948247) is 3-(1-methoxypropan-2-ylcarbamoylamino)-2-methylbenzoic acid.
What is the SMILES notation for 3-(1-methoxypropan-2-ylcarbamoylamino)-2-methylbenzoic acid?
The canonical SMILES for 3-(1-methoxypropan-2-ylcarbamoylamino)-2-methylbenzoic acid is COCC(C)NC(=O)Nc1cccc(C(=O)O)c1C.
What is the InChIKey of 3-(1-methoxypropan-2-ylcarbamoylamino)-2-methylbenzoic acid?
The InChIKey is OOWCKIRIOBGQNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-8(7-19-3)14-13(18)15-11-6-4-5-10(9(11)2)12(16)17/h4-6,8H,7H2,1-3H3,(H,16,17)(H2,14,15,18).
What are the key properties of 3-(1-methoxypropan-2-ylcarbamoylamino)-2-methylbenzoic acid?
3-(1-methoxypropan-2-ylcarbamoylamino)-2-methylbenzoic acid has a molecular weight of 266.30 g/mol, XLogP of 1.85, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methoxypropan-2-ylcarbamoylamino)-2-methylbenzoic acid is sourced from PubChem (CID 62948247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).