3-(carboxymethylamino)-4-hydroxy-2-methylbenzoic acid

C10H11NO5 — CID 151684749

IUPAC3-(carboxymethylamino)-4-hydroxy-2-methylbenzoic acid
SMILESCc1c(C(=O)O)ccc(O)c1NCC(=O)O
InChIInChI=1S/C10H11NO5/c1-5-6(10(15)16)2-3-7(12)9(5)11-4-8(13)14/h2-3,11-12H,4H2,1H3,(H,13,14)(H,15,16)
InChIKeyRBHCQEREGZDFBM-UHFFFAOYSA-N
MW225.20 g/mol
LogP0.90
Rot. Bonds4

About 3-(carboxymethylamino)-4-hydroxy-2-methylbenzoic acid

3-(carboxymethylamino)-4-hydroxy-2-methylbenzoic acid (PubChem CID 151684749) has the molecular formula C10H11NO5 and a molecular weight of 225.20 g/mol. Its IUPAC name is 3-(carboxymethylamino)-4-hydroxy-2-methylbenzoic acid.

Molecular Properties

Compound Name3-(carboxymethylamino)-4-hydroxy-2-methylbenzoic acid
PubChem CID151684749
Molecular FormulaC10H11NO5
Molecular Weight225.20 g/mol
Exact Mass225.06
IUPAC Name3-(carboxymethylamino)-4-hydroxy-2-methylbenzoic acid
SMILESCc1c(C(=O)O)ccc(O)c1NCC(=O)O
InChIInChI=1S/C10H11NO5/c1-5-6(10(15)16)2-3-7(12)9(5)11-4-8(13)14/h2-3,11-12H,4H2,1H3,(H,13,14)(H,15,16)
InChIKeyRBHCQEREGZDFBM-UHFFFAOYSA-N
XLogP0.90
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.20
LogP ≤ 50.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 3-(carboxymethylamino)-4-hydroxy-2-methylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(carboxymethylamino)-4-hydroxy-2-methylbenzoic acid?
The IUPAC name of 3-(carboxymethylamino)-4-hydroxy-2-methylbenzoic acid (CID 151684749) is 3-(carboxymethylamino)-4-hydroxy-2-methylbenzoic acid.
What is the SMILES notation for 3-(carboxymethylamino)-4-hydroxy-2-methylbenzoic acid?
The canonical SMILES for 3-(carboxymethylamino)-4-hydroxy-2-methylbenzoic acid is Cc1c(C(=O)O)ccc(O)c1NCC(=O)O.
What is the InChIKey of 3-(carboxymethylamino)-4-hydroxy-2-methylbenzoic acid?
The InChIKey is RBHCQEREGZDFBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO5/c1-5-6(10(15)16)2-3-7(12)9(5)11-4-8(13)14/h2-3,11-12H,4H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 3-(carboxymethylamino)-4-hydroxy-2-methylbenzoic acid?
3-(carboxymethylamino)-4-hydroxy-2-methylbenzoic acid has a molecular weight of 225.20 g/mol, XLogP of 0.90, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(carboxymethylamino)-4-hydroxy-2-methylbenzoic acid is sourced from PubChem (CID 151684749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).