3-[2-carboxypropyl(prop-2-enyl)amino]benzoic acid

C14H17NO4 — CID 82317662

IUPAC3-[2-carboxypropyl(prop-2-enyl)amino]benzoic acid
SMILESC=CCN(CC(C)C(=O)O)c1cccc(C(=O)O)c1
InChIInChI=1S/C14H17NO4/c1-3-7-15(9-10(2)13(16)17)12-6-4-5-11(8-12)14(18)19/h3-6,8,10H,1,7,9H2,2H3,(H,16,17)(H,18,19)
InChIKeyAIWYDTDDEUUEAJ-UHFFFAOYSA-N
MW263.29 g/mol
LogP2.10
Rot. Bonds7

About 3-[2-carboxypropyl(prop-2-enyl)amino]benzoic acid

3-[2-carboxypropyl(prop-2-enyl)amino]benzoic acid (PubChem CID 82317662) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is 3-[2-carboxypropyl(prop-2-enyl)amino]benzoic acid.

Molecular Properties

Compound Name3-[2-carboxypropyl(prop-2-enyl)amino]benzoic acid
PubChem CID82317662
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Name3-[2-carboxypropyl(prop-2-enyl)amino]benzoic acid
SMILESC=CCN(CC(C)C(=O)O)c1cccc(C(=O)O)c1
InChIInChI=1S/C14H17NO4/c1-3-7-15(9-10(2)13(16)17)12-6-4-5-11(8-12)14(18)19/h3-6,8,10H,1,7,9H2,2H3,(H,16,17)(H,18,19)
InChIKeyAIWYDTDDEUUEAJ-UHFFFAOYSA-N
XLogP2.10
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3,4-dichloro-N-prop-2-enylanilino)-2-methylpropanoic acid
CID 82317639
2-methyl-3-[N-prop-2-enyl-4-(trifluoromethyl)anilino]propanoic acid
CID 82317719
3-(4-tert-butyl-N-prop-2-enylanilino)-2-methylpropanoic acid
CID 82317679
3-(2,4-dimethyl-N-prop-2-enylanilino)-2-methylpropanoic acid
CID 82317685
2-methyl-3-(2,3,4-trifluoro-N-prop-2-enylanilino)propanoic acid
CID 82317722
3-[(3-chlorobenzoyl)-prop-2-enylamino]-2-methylpropanoic acid
CID 82325364
3-[3-fluoro-N-(2-methylpropyl)anilino]-2-methylpropanoic acid
CID 82319342
3-[(2-chloro-3-pyridinyl)-prop-2-enylamino]-2-methylpropanoic acid
CID 82317724
2-methyl-3-[3-methyl-N-(2-methylprop-2-enyl)anilino]propanoic acid
CID 82319662
3-[(4-fluorobenzoyl)-prop-2-enylamino]-2-methylpropanoic acid
CID 82324895
3-[[(2S)-3-amino-2-methylpropyl]-(methoxymethyl)amino]benzoic acid
CID 167108400
3-[[tert-butyl(2-carboxypropyl)amino]methyl]benzoic acid
CID 82327901

Frequently Asked Questions

What is the IUPAC name of 3-[2-carboxypropyl(prop-2-enyl)amino]benzoic acid?
The IUPAC name of 3-[2-carboxypropyl(prop-2-enyl)amino]benzoic acid (CID 82317662) is 3-[2-carboxypropyl(prop-2-enyl)amino]benzoic acid.
What is the SMILES notation for 3-[2-carboxypropyl(prop-2-enyl)amino]benzoic acid?
The canonical SMILES for 3-[2-carboxypropyl(prop-2-enyl)amino]benzoic acid is C=CCN(CC(C)C(=O)O)c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[2-carboxypropyl(prop-2-enyl)amino]benzoic acid?
The InChIKey is AIWYDTDDEUUEAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4/c1-3-7-15(9-10(2)13(16)17)12-6-4-5-11(8-12)14(18)19/h3-6,8,10H,1,7,9H2,2H3,(H,16,17)(H,18,19).
What are the key properties of 3-[2-carboxypropyl(prop-2-enyl)amino]benzoic acid?
3-[2-carboxypropyl(prop-2-enyl)amino]benzoic acid has a molecular weight of 263.29 g/mol, XLogP of 2.10, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-carboxypropyl(prop-2-enyl)amino]benzoic acid is sourced from PubChem (CID 82317662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).