3-(2-carboxypropanoylamino)-2-methylbenzoic acid

C12H13NO5 — CID 114898046

IUPAC3-(2-carboxypropanoylamino)-2-methylbenzoic acid
SMILESCc1c(NC(=O)C(C)C(=O)O)cccc1C(=O)O
InChIInChI=1S/C12H13NO5/c1-6-8(12(17)18)4-3-5-9(6)13-10(14)7(2)11(15)16/h3-5,7H,1-2H3,(H,13,14)(H,15,16)(H,17,18)
InChIKeyLHMUIKNDTAFZOF-UHFFFAOYSA-N
MW251.24 g/mol
LogP1.35
Rot. Bonds4

About 3-(2-carboxypropanoylamino)-2-methylbenzoic acid

3-(2-carboxypropanoylamino)-2-methylbenzoic acid (PubChem CID 114898046) has the molecular formula C12H13NO5 and a molecular weight of 251.24 g/mol. Its IUPAC name is 3-(2-carboxypropanoylamino)-2-methylbenzoic acid.

Molecular Properties

Compound Name3-(2-carboxypropanoylamino)-2-methylbenzoic acid
PubChem CID114898046
Molecular FormulaC12H13NO5
Molecular Weight251.24 g/mol
Exact Mass251.08
IUPAC Name3-(2-carboxypropanoylamino)-2-methylbenzoic acid
SMILESCc1c(NC(=O)C(C)C(=O)O)cccc1C(=O)O
InChIInChI=1S/C12H13NO5/c1-6-8(12(17)18)4-3-5-9(6)13-10(14)7(2)11(15)16/h3-5,7H,1-2H3,(H,13,14)(H,15,16)(H,17,18)
InChIKeyLHMUIKNDTAFZOF-UHFFFAOYSA-N
XLogP1.35
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-[(2-bromo-3-methylbutanoyl)amino]-2-methylbenzoic acid
CID 43695905
3-(2-ethylbutanoylamino)-2-methylbenzoic acid
CID 6458658
3-[2-(carbamoylamino)propanoylamino]-2-methylbenzoic acid
CID 62948566
3-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-2-methylbenzoic acid
CID 61153924
3-(2-bromobutanoylamino)-2-methylbenzoic acid
CID 62855570
3-[[2-(carbamoylamino)-3-methylbutanoyl]amino]-2-methylbenzoic acid
CID 62947061
3-(1-carboxyethylsulfonylamino)-2-methylbenzoic acid
CID 61454859
2-methyl-3-[[2-(propan-2-ylamino)acetyl]amino]benzoic acid
CID 60842887
3-(but-3-yn-2-ylcarbamoylamino)-2-methylbenzoic acid
CID 114418307
3-(methoxycarbonylamino)-2-methylbenzoic acid
CID 62947415
4-(3-carbamoyl-2-methylanilino)-2,3-dimethyl-4-oxobutanoic acid
CID 103497085
3-[[(2S)-2-amino-2-carboxyethyl]carbamoylamino]-2-methylbenzoic acid
CID 53379293

Frequently Asked Questions

What is the IUPAC name of 3-(2-carboxypropanoylamino)-2-methylbenzoic acid?
The IUPAC name of 3-(2-carboxypropanoylamino)-2-methylbenzoic acid (CID 114898046) is 3-(2-carboxypropanoylamino)-2-methylbenzoic acid.
What is the SMILES notation for 3-(2-carboxypropanoylamino)-2-methylbenzoic acid?
The canonical SMILES for 3-(2-carboxypropanoylamino)-2-methylbenzoic acid is Cc1c(NC(=O)C(C)C(=O)O)cccc1C(=O)O.
What is the InChIKey of 3-(2-carboxypropanoylamino)-2-methylbenzoic acid?
The InChIKey is LHMUIKNDTAFZOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO5/c1-6-8(12(17)18)4-3-5-9(6)13-10(14)7(2)11(15)16/h3-5,7H,1-2H3,(H,13,14)(H,15,16)(H,17,18).
What are the key properties of 3-(2-carboxypropanoylamino)-2-methylbenzoic acid?
3-(2-carboxypropanoylamino)-2-methylbenzoic acid has a molecular weight of 251.24 g/mol, XLogP of 1.35, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-carboxypropanoylamino)-2-methylbenzoic acid is sourced from PubChem (CID 114898046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).