3-[2-(carboxymethylamino)ethyl]benzoic acid

C11H13NO4 — CID 177277751

IUPAC3-[2-(carboxymethylamino)ethyl]benzoic acid
SMILESO=C(O)CNCCc1cccc(C(=O)O)c1
InChIInChI=1S/C11H13NO4/c13-10(14)7-12-5-4-8-2-1-3-9(6-8)11(15)16/h1-3,6,12H,4-5,7H2,(H,13,14)(H,15,16)
InChIKeyODLTVGPKSXWOPC-UHFFFAOYSA-N
MW223.23 g/mol
LogP0.60
Rot. Bonds6

About 3-[2-(carboxymethylamino)ethyl]benzoic acid

3-[2-(carboxymethylamino)ethyl]benzoic acid (PubChem CID 177277751) has the molecular formula C11H13NO4 and a molecular weight of 223.23 g/mol. Its IUPAC name is 3-[2-(carboxymethylamino)ethyl]benzoic acid.

Molecular Properties

Compound Name3-[2-(carboxymethylamino)ethyl]benzoic acid
PubChem CID177277751
Molecular FormulaC11H13NO4
Molecular Weight223.23 g/mol
Exact Mass223.08
IUPAC Name3-[2-(carboxymethylamino)ethyl]benzoic acid
SMILESO=C(O)CNCCc1cccc(C(=O)O)c1
InChIInChI=1S/C11H13NO4/c13-10(14)7-12-5-4-8-2-1-3-9(6-8)11(15)16/h1-3,6,12H,4-5,7H2,(H,13,14)(H,15,16)
InChIKeyODLTVGPKSXWOPC-UHFFFAOYSA-N
XLogP0.60
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 50.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2-benzamidoethyl)benzoic acid;ethane
CID 91475554
3-[[2-(4-bromophenyl)ethylamino]methyl]benzoic acid
CID 115221812
3-[2-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]ethyl]benzoic acid
CID 79264408
3-[2-[(2,2-difluoroacetyl)amino]ethyl]benzoic acid
CID 103513300
3-[2-(3-methylbutan-2-ylamino)ethyl]benzoic acid
CID 167950641
3-(12-oxododecyl)benzoic acid
CID 87632066
3-[2-[(2-methoxyacetyl)amino]ethyl]benzoic acid
CID 63795093
3-[2-(pyridin-4-ylamino)ethyl]benzoic acid
CID 55236658
3-ethylbenzoic acid;propane
CID 177324794
3-[2-[(2-hydroxybenzoyl)amino]ethyl]benzoic acid
CID 63795110
3-[2-(ethoxycarbonylamino)ethyl]benzoic acid
CID 63794940
3-(2-methylsulfanylethyl)benzoic acid
CID 115020753

Frequently Asked Questions

What is the IUPAC name of 3-[2-(carboxymethylamino)ethyl]benzoic acid?
The IUPAC name of 3-[2-(carboxymethylamino)ethyl]benzoic acid (CID 177277751) is 3-[2-(carboxymethylamino)ethyl]benzoic acid.
What is the SMILES notation for 3-[2-(carboxymethylamino)ethyl]benzoic acid?
The canonical SMILES for 3-[2-(carboxymethylamino)ethyl]benzoic acid is O=C(O)CNCCc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[2-(carboxymethylamino)ethyl]benzoic acid?
The InChIKey is ODLTVGPKSXWOPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4/c13-10(14)7-12-5-4-8-2-1-3-9(6-8)11(15)16/h1-3,6,12H,4-5,7H2,(H,13,14)(H,15,16).
What are the key properties of 3-[2-(carboxymethylamino)ethyl]benzoic acid?
3-[2-(carboxymethylamino)ethyl]benzoic acid has a molecular weight of 223.23 g/mol, XLogP of 0.60, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(carboxymethylamino)ethyl]benzoic acid is sourced from PubChem (CID 177277751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).