4-(2-aminoacetyl)-2-methylbenzene-1,3-dicarboxylic acid

C11H11NO5 — CID 174858939

IUPAC4-(2-aminoacetyl)-2-methylbenzene-1,3-dicarboxylic acid
SMILESCc1c(C(=O)O)ccc(C(=O)CN)c1C(=O)O
InChIInChI=1S/C11H11NO5/c1-5-6(10(14)15)2-3-7(8(13)4-12)9(5)11(16)17/h2-3H,4,12H2,1H3,(H,14,15)(H,16,17)
InChIKeyCSDQFPOQAVBZCF-UHFFFAOYSA-N
MW237.21 g/mol
LogP0.53
Rot. Bonds4

About 4-(2-aminoacetyl)-2-methylbenzene-1,3-dicarboxylic acid

4-(2-aminoacetyl)-2-methylbenzene-1,3-dicarboxylic acid (PubChem CID 174858939) has the molecular formula C11H11NO5 and a molecular weight of 237.21 g/mol. Its IUPAC name is 4-(2-aminoacetyl)-2-methylbenzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name4-(2-aminoacetyl)-2-methylbenzene-1,3-dicarboxylic acid
PubChem CID174858939
Molecular FormulaC11H11NO5
Molecular Weight237.21 g/mol
Exact Mass237.06
IUPAC Name4-(2-aminoacetyl)-2-methylbenzene-1,3-dicarboxylic acid
SMILESCc1c(C(=O)O)ccc(C(=O)CN)c1C(=O)O
InChIInChI=1S/C11H11NO5/c1-5-6(10(14)15)2-3-7(8(13)4-12)9(5)11(16)17/h2-3H,4,12H2,1H3,(H,14,15)(H,16,17)
InChIKeyCSDQFPOQAVBZCF-UHFFFAOYSA-N
XLogP0.53
TPSA117.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.21
LogP ≤ 50.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2-aminoacetyl)-2-methylbenzene-1,3-dicarboxylic acid?
The IUPAC name of 4-(2-aminoacetyl)-2-methylbenzene-1,3-dicarboxylic acid (CID 174858939) is 4-(2-aminoacetyl)-2-methylbenzene-1,3-dicarboxylic acid.
What is the SMILES notation for 4-(2-aminoacetyl)-2-methylbenzene-1,3-dicarboxylic acid?
The canonical SMILES for 4-(2-aminoacetyl)-2-methylbenzene-1,3-dicarboxylic acid is Cc1c(C(=O)O)ccc(C(=O)CN)c1C(=O)O.
What is the InChIKey of 4-(2-aminoacetyl)-2-methylbenzene-1,3-dicarboxylic acid?
The InChIKey is CSDQFPOQAVBZCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO5/c1-5-6(10(14)15)2-3-7(8(13)4-12)9(5)11(16)17/h2-3H,4,12H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 4-(2-aminoacetyl)-2-methylbenzene-1,3-dicarboxylic acid?
4-(2-aminoacetyl)-2-methylbenzene-1,3-dicarboxylic acid has a molecular weight of 237.21 g/mol, XLogP of 0.53, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminoacetyl)-2-methylbenzene-1,3-dicarboxylic acid is sourced from PubChem (CID 174858939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).