2-methyl-3-[(3-methyl-1,2-oxazol-5-yl)methylcarbamoylamino]benzoic acid

C14H15N3O4 — CID 62949243

IUPAC2-methyl-3-[(3-methyl-1,2-oxazol-5-yl)methylcarbamoylamino]benzoic acid
SMILESCc1cc(CNC(=O)Nc2cccc(C(=O)O)c2C)on1
InChIInChI=1S/C14H15N3O4/c1-8-6-10(21-17-8)7-15-14(20)16-12-5-3-4-11(9(12)2)13(18)19/h3-6H,7H2,1-2H3,(H,18,19)(H2,15,16,20)
InChIKeyCKHIAOPRCJDXIK-UHFFFAOYSA-N
MW289.29 g/mol
LogP2.31
Rot. Bonds4

About 2-methyl-3-[(3-methyl-1,2-oxazol-5-yl)methylcarbamoylamino]benzoic acid

2-methyl-3-[(3-methyl-1,2-oxazol-5-yl)methylcarbamoylamino]benzoic acid (PubChem CID 62949243) has the molecular formula C14H15N3O4 and a molecular weight of 289.29 g/mol. Its IUPAC name is 2-methyl-3-[(3-methyl-1,2-oxazol-5-yl)methylcarbamoylamino]benzoic acid.

Molecular Properties

Compound Name2-methyl-3-[(3-methyl-1,2-oxazol-5-yl)methylcarbamoylamino]benzoic acid
PubChem CID62949243
Molecular FormulaC14H15N3O4
Molecular Weight289.29 g/mol
Exact Mass289.11
IUPAC Name2-methyl-3-[(3-methyl-1,2-oxazol-5-yl)methylcarbamoylamino]benzoic acid
SMILESCc1cc(CNC(=O)Nc2cccc(C(=O)O)c2C)on1
InChIInChI=1S/C14H15N3O4/c1-8-6-10(21-17-8)7-15-14(20)16-12-5-3-4-11(9(12)2)13(18)19/h3-6H,7H2,1-2H3,(H,18,19)(H2,15,16,20)
InChIKeyCKHIAOPRCJDXIK-UHFFFAOYSA-N
XLogP2.31
TPSA104.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-methyl-1,2-oxazol-5-yl)methylcarbamoylamino]thiophene-3-carboxylic acid
CID 55176740
N-tert-butyl-2-methyl-3-[(3-propyl-1,2-oxazol-5-yl)methylcarbamoylamino]benzamide
CID 118768981
2-methyl-3-(pyridin-3-ylmethylcarbamoylamino)benzoic acid
CID 62948416
1-methyl-3-[(3-methyl-1,2-oxazol-5-yl)methyl]urea
CID 53017221
1-ethyl-3-[(3-methyl-1,2-oxazol-5-yl)methyl]urea
CID 53017228
3-(2,2-difluoroethylcarbamoylamino)-2-methylbenzoic acid
CID 115408111
2-fluoro-3-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]benzamide
CID 80718180
3-(2-bromoprop-2-enylcarbamoylamino)-2-methylbenzoic acid
CID 113465132
3-(3-aminopropylcarbamoylamino)-2-methylbenzoic acid
CID 62947767
3-[[(2S)-2-amino-2-carboxyethyl]carbamoylamino]-2-methylbenzoic acid
CID 53379293
3-[(2-fluorophenyl)carbamoylamino]-2-methylbenzoic acid
CID 62947575
3-[3-(dimethylamino)propylcarbamoylamino]-2-methylbenzoic acid
CID 62948260

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[(3-methyl-1,2-oxazol-5-yl)methylcarbamoylamino]benzoic acid?
The IUPAC name of 2-methyl-3-[(3-methyl-1,2-oxazol-5-yl)methylcarbamoylamino]benzoic acid (CID 62949243) is 2-methyl-3-[(3-methyl-1,2-oxazol-5-yl)methylcarbamoylamino]benzoic acid.
What is the SMILES notation for 2-methyl-3-[(3-methyl-1,2-oxazol-5-yl)methylcarbamoylamino]benzoic acid?
The canonical SMILES for 2-methyl-3-[(3-methyl-1,2-oxazol-5-yl)methylcarbamoylamino]benzoic acid is Cc1cc(CNC(=O)Nc2cccc(C(=O)O)c2C)on1.
What is the InChIKey of 2-methyl-3-[(3-methyl-1,2-oxazol-5-yl)methylcarbamoylamino]benzoic acid?
The InChIKey is CKHIAOPRCJDXIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O4/c1-8-6-10(21-17-8)7-15-14(20)16-12-5-3-4-11(9(12)2)13(18)19/h3-6H,7H2,1-2H3,(H,18,19)(H2,15,16,20).
What are the key properties of 2-methyl-3-[(3-methyl-1,2-oxazol-5-yl)methylcarbamoylamino]benzoic acid?
2-methyl-3-[(3-methyl-1,2-oxazol-5-yl)methylcarbamoylamino]benzoic acid has a molecular weight of 289.29 g/mol, XLogP of 2.31, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[(3-methyl-1,2-oxazol-5-yl)methylcarbamoylamino]benzoic acid is sourced from PubChem (CID 62949243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).