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

C11H11NO5 — CID 62231492

IUPAC3-[(2-carboxyacetyl)amino]-2-methylbenzoic acid
SMILESCc1c(NC(=O)CC(=O)O)cccc1C(=O)O
InChIInChI=1S/C11H11NO5/c1-6-7(11(16)17)3-2-4-8(6)12-9(13)5-10(14)15/h2-4H,5H2,1H3,(H,12,13)(H,14,15)(H,16,17)
InChIKeyVJTDLVRRLXKBDW-UHFFFAOYSA-N
MW237.21 g/mol
LogP1.11
Rot. Bonds4

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

3-[(2-carboxyacetyl)amino]-2-methylbenzoic acid (PubChem CID 62231492) has the molecular formula C11H11NO5 and a molecular weight of 237.21 g/mol. Its IUPAC name is 3-[(2-carboxyacetyl)amino]-2-methylbenzoic acid.

Molecular Properties

Compound Name3-[(2-carboxyacetyl)amino]-2-methylbenzoic acid
PubChem CID62231492
Molecular FormulaC11H11NO5
Molecular Weight237.21 g/mol
Exact Mass237.06
IUPAC Name3-[(2-carboxyacetyl)amino]-2-methylbenzoic acid
SMILESCc1c(NC(=O)CC(=O)O)cccc1C(=O)O
InChIInChI=1S/C11H11NO5/c1-6-7(11(16)17)3-2-4-8(6)12-9(13)5-10(14)15/h2-4H,5H2,1H3,(H,12,13)(H,14,15)(H,16,17)
InChIKeyVJTDLVRRLXKBDW-UHFFFAOYSA-N
XLogP1.11
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.21
LogP ≤ 51.11
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-bromoacetyl)amino]-2-methylbenzoic acid
CID 63679679
3-[[2-(carboxymethoxy)acetyl]amino]-2-methylbenzoic acid
CID 61327665
3-(3,3-dimethylbutanoylamino)-2-methylbenzoic acid
CID 55025823
2-methyl-3-[[2-(propan-2-ylamino)acetyl]amino]benzoic acid
CID 60842887
3-[[2-(4-chlorophenyl)acetyl]amino]-2-methylbenzoic acid
CID 974933
2-methyl-3-[[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]benzoic acid
CID 112602120
2-methyl-3-(3,4,4-trimethylpentanoylamino)benzoic acid
CID 63834812
3-(methoxycarbonylamino)-2-methylbenzoic acid
CID 62947415
3-(2-ethylbutanoylamino)-2-methylbenzoic acid
CID 6458658
3-(hept-6-ynoylamino)-2-methylbenzoic acid
CID 114028502
3-(2,2-dimethylbutanoylamino)-2-methylbenzoic acid
CID 62947405
3-[[2-(1-aminocyclohexyl)acetyl]amino]-2-methylbenzoic acid
CID 64683801

Frequently Asked Questions

What is the IUPAC name of 3-[(2-carboxyacetyl)amino]-2-methylbenzoic acid?
The IUPAC name of 3-[(2-carboxyacetyl)amino]-2-methylbenzoic acid (CID 62231492) is 3-[(2-carboxyacetyl)amino]-2-methylbenzoic acid.
What is the SMILES notation for 3-[(2-carboxyacetyl)amino]-2-methylbenzoic acid?
The canonical SMILES for 3-[(2-carboxyacetyl)amino]-2-methylbenzoic acid is Cc1c(NC(=O)CC(=O)O)cccc1C(=O)O.
What is the InChIKey of 3-[(2-carboxyacetyl)amino]-2-methylbenzoic acid?
The InChIKey is VJTDLVRRLXKBDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO5/c1-6-7(11(16)17)3-2-4-8(6)12-9(13)5-10(14)15/h2-4H,5H2,1H3,(H,12,13)(H,14,15)(H,16,17).
What are the key properties of 3-[(2-carboxyacetyl)amino]-2-methylbenzoic acid?
3-[(2-carboxyacetyl)amino]-2-methylbenzoic acid has a molecular weight of 237.21 g/mol, XLogP of 1.11, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-carboxyacetyl)amino]-2-methylbenzoic acid is sourced from PubChem (CID 62231492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).