3-[2-carboxyethyl(prop-2-ynyl)amino]-4-methylbenzoic acid

C14H15NO4 — CID 82320259

IUPAC3-[2-carboxyethyl(prop-2-ynyl)amino]-4-methylbenzoic acid
SMILESC#CCN(CCC(=O)O)c1cc(C(=O)O)ccc1C
InChIInChI=1S/C14H15NO4/c1-3-7-15(8-6-13(16)17)12-9-11(14(18)19)5-4-10(12)2/h1,4-5,9H,6-8H2,2H3,(H,16,17)(H,18,19)
InChIKeyMCWWIDZZQPFFMU-UHFFFAOYSA-N
MW261.28 g/mol
LogP1.61
Rot. Bonds6

About 3-[2-carboxyethyl(prop-2-ynyl)amino]-4-methylbenzoic acid

3-[2-carboxyethyl(prop-2-ynyl)amino]-4-methylbenzoic acid (PubChem CID 82320259) has the molecular formula C14H15NO4 and a molecular weight of 261.28 g/mol. Its IUPAC name is 3-[2-carboxyethyl(prop-2-ynyl)amino]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[2-carboxyethyl(prop-2-ynyl)amino]-4-methylbenzoic acid
PubChem CID82320259
Molecular FormulaC14H15NO4
Molecular Weight261.28 g/mol
Exact Mass261.10
IUPAC Name3-[2-carboxyethyl(prop-2-ynyl)amino]-4-methylbenzoic acid
SMILESC#CCN(CCC(=O)O)c1cc(C(=O)O)ccc1C
InChIInChI=1S/C14H15NO4/c1-3-7-15(8-6-13(16)17)12-9-11(14(18)19)5-4-10(12)2/h1,4-5,9H,6-8H2,2H3,(H,16,17)(H,18,19)
InChIKeyMCWWIDZZQPFFMU-UHFFFAOYSA-N
XLogP1.61
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[2-carboxyethyl(cyanomethyl)amino]-4-methylbenzoic acid
CID 82318439
3-(4-bromo-2-methyl-N-prop-2-ynylanilino)propanoic acid
CID 82320279
3-(2,6-dimethyl-N-prop-2-ynylanilino)propanoic acid
CID 82320215
3-(2,4,6-trimethyl-N-prop-2-ynylanilino)propanoic acid
CID 82320200
3-[N-(cyanomethyl)-2,5-dimethylanilino]propanoic acid
CID 82318369
3-[N-(2-carboxyethyl)-2,5-dimethylanilino]propanoic acid
CID 19706421
3-(4-methyl-N-prop-2-ynylanilino)propanoic acid
CID 60840079
3-[bis(2-chloroethyl)amino]-4-methylbenzoic acid;propan-2-amine
CID 3053406
4-[[2-carboxyethyl(prop-2-ynyl)amino]methyl]benzoic acid
CID 82330697
3-[N-(2-carboxyethyl)-2-methyl-5-nitroanilino]propanoic acid
CID 82319419
3-(2-methoxy-5-nitro-N-prop-2-ynylanilino)propanoic acid
CID 82320216
2-[5-carbamoyl-N-(carboxymethyl)-2-methylanilino]acetic acid
CID 58135370

Frequently Asked Questions

What is the IUPAC name of 3-[2-carboxyethyl(prop-2-ynyl)amino]-4-methylbenzoic acid?
The IUPAC name of 3-[2-carboxyethyl(prop-2-ynyl)amino]-4-methylbenzoic acid (CID 82320259) is 3-[2-carboxyethyl(prop-2-ynyl)amino]-4-methylbenzoic acid.
What is the SMILES notation for 3-[2-carboxyethyl(prop-2-ynyl)amino]-4-methylbenzoic acid?
The canonical SMILES for 3-[2-carboxyethyl(prop-2-ynyl)amino]-4-methylbenzoic acid is C#CCN(CCC(=O)O)c1cc(C(=O)O)ccc1C.
What is the InChIKey of 3-[2-carboxyethyl(prop-2-ynyl)amino]-4-methylbenzoic acid?
The InChIKey is MCWWIDZZQPFFMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO4/c1-3-7-15(8-6-13(16)17)12-9-11(14(18)19)5-4-10(12)2/h1,4-5,9H,6-8H2,2H3,(H,16,17)(H,18,19).
What are the key properties of 3-[2-carboxyethyl(prop-2-ynyl)amino]-4-methylbenzoic acid?
3-[2-carboxyethyl(prop-2-ynyl)amino]-4-methylbenzoic acid has a molecular weight of 261.28 g/mol, XLogP of 1.61, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-carboxyethyl(prop-2-ynyl)amino]-4-methylbenzoic acid is sourced from PubChem (CID 82320259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).