2-[(2-cyclopropylacetyl)amino]-3-methylbenzoic acid

C13H15NO3 — CID 43358339

IUPAC2-[(2-cyclopropylacetyl)amino]-3-methylbenzoic acid
SMILESCc1cccc(C(=O)O)c1NC(=O)CC1CC1
InChIInChI=1S/C13H15NO3/c1-8-3-2-4-10(13(16)17)12(8)14-11(15)7-9-5-6-9/h2-4,9H,5-7H2,1H3,(H,14,15)(H,16,17)
InChIKeyGTBVYCWFOJKUIW-UHFFFAOYSA-N
MW233.27 g/mol
LogP2.43
Rot. Bonds4

About 2-[(2-cyclopropylacetyl)amino]-3-methylbenzoic acid

2-[(2-cyclopropylacetyl)amino]-3-methylbenzoic acid (PubChem CID 43358339) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is 2-[(2-cyclopropylacetyl)amino]-3-methylbenzoic acid.

Molecular Properties

Compound Name2-[(2-cyclopropylacetyl)amino]-3-methylbenzoic acid
PubChem CID43358339
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Name2-[(2-cyclopropylacetyl)amino]-3-methylbenzoic acid
SMILESCc1cccc(C(=O)O)c1NC(=O)CC1CC1
InChIInChI=1S/C13H15NO3/c1-8-3-2-4-10(13(16)17)12(8)14-11(15)7-9-5-6-9/h2-4,9H,5-7H2,1H3,(H,14,15)(H,16,17)
InChIKeyGTBVYCWFOJKUIW-UHFFFAOYSA-N
XLogP2.43
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(2-aminoacetyl)amino]-3-methylbenzoic acid
CID 69328399
2-[(2-cycloheptylacetyl)amino]-3-fluorobenzoic acid
CID 114457210
2-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]-3-methylbenzoic acid
CID 43358371
2-(cyclopropylcarbamoylamino)-3-methylbenzoic acid
CID 61187186
3-methyl-2-[[2-(4-methylphenyl)acetyl]amino]benzoic acid
CID 43235606
3-methyl-2-[(2-propan-2-ylsulfanylacetyl)amino]benzoic acid
CID 43171851
2-(hexadecanoylamino)-3-methylbenzoic acid
CID 12800042
2-[(3-hydroxycyclopentyl)methylamino]-3-methylbenzoic acid
CID 106137569
2-[(3-ethylpiperidine-1-carbonyl)amino]-3-methylbenzoic acid
CID 61203294
2-[(3-hydroxypyrrolidine-1-carbonyl)amino]-3-methylbenzoic acid
CID 62941573
2-(1-cyclopropylethylcarbamoylamino)-3-methylbenzoic acid
CID 61197742
3-methyl-2-[(4-methylcyclohexyl)carbamoylamino]benzoic acid
CID 61184202

Frequently Asked Questions

What is the IUPAC name of 2-[(2-cyclopropylacetyl)amino]-3-methylbenzoic acid?
The IUPAC name of 2-[(2-cyclopropylacetyl)amino]-3-methylbenzoic acid (CID 43358339) is 2-[(2-cyclopropylacetyl)amino]-3-methylbenzoic acid.
What is the SMILES notation for 2-[(2-cyclopropylacetyl)amino]-3-methylbenzoic acid?
The canonical SMILES for 2-[(2-cyclopropylacetyl)amino]-3-methylbenzoic acid is Cc1cccc(C(=O)O)c1NC(=O)CC1CC1.
What is the InChIKey of 2-[(2-cyclopropylacetyl)amino]-3-methylbenzoic acid?
The InChIKey is GTBVYCWFOJKUIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3/c1-8-3-2-4-10(13(16)17)12(8)14-11(15)7-9-5-6-9/h2-4,9H,5-7H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 2-[(2-cyclopropylacetyl)amino]-3-methylbenzoic acid?
2-[(2-cyclopropylacetyl)amino]-3-methylbenzoic acid has a molecular weight of 233.27 g/mol, XLogP of 2.43, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-cyclopropylacetyl)amino]-3-methylbenzoic acid is sourced from PubChem (CID 43358339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).