3-[[2-carboxyethyl(cyclopropyl)amino]methyl]benzoic acid

C14H17NO4 — CID 82327896

IUPAC3-[[2-carboxyethyl(cyclopropyl)amino]methyl]benzoic acid
SMILESO=C(O)CCN(Cc1cccc(C(=O)O)c1)C1CC1
InChIInChI=1S/C14H17NO4/c16-13(17)6-7-15(12-4-5-12)9-10-2-1-3-11(8-10)14(18)19/h1-3,8,12H,4-7,9H2,(H,16,17)(H,18,19)
InChIKeyOSSUPJYRJVYRON-UHFFFAOYSA-N
MW263.29 g/mol
LogP1.82
Rot. Bonds7

About 3-[[2-carboxyethyl(cyclopropyl)amino]methyl]benzoic acid

3-[[2-carboxyethyl(cyclopropyl)amino]methyl]benzoic acid (PubChem CID 82327896) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is 3-[[2-carboxyethyl(cyclopropyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[2-carboxyethyl(cyclopropyl)amino]methyl]benzoic acid
PubChem CID82327896
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Name3-[[2-carboxyethyl(cyclopropyl)amino]methyl]benzoic acid
SMILESO=C(O)CCN(Cc1cccc(C(=O)O)c1)C1CC1
InChIInChI=1S/C14H17NO4/c16-13(17)6-7-15(12-4-5-12)9-10-2-1-3-11(8-10)14(18)19/h1-3,8,12H,4-7,9H2,(H,16,17)(H,18,19)
InChIKeyOSSUPJYRJVYRON-UHFFFAOYSA-N
XLogP1.82
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 ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[cyclopropyl-[(3-hydroxyphenyl)methyl]amino]propanoic acid
CID 65054828
3-[[cyclopropyl(2,2-difluoroethyl)amino]methyl]benzoic acid
CID 122029039
3-[benzyl(cyclohexyl)amino]propanoic acid
CID 82327522
3-[(4-carbamoylphenyl)methyl-cyclopropylamino]propanoic acid
CID 60840216
3-[cyclopropyl(thiophen-3-ylmethyl)amino]propanoic acid
CID 60838165
3-[cyclopropyl-[(3,5-dimethylphenyl)methyl]amino]propanoic acid
CID 60839372
3-[[cyclopropyl-[(4-hydroxy-3-methoxyphenyl)methyl]amino]methyl]benzoic acid
CID 122033092
3-[cyclopropyl-[(4-methoxycarbonylphenyl)methyl]amino]propanoic acid
CID 65054438
3-[[cyclobutyl(2-hydroxyethyl)amino]methyl]benzohydrazide
CID 102873726
3-[[2-cyanoethyl(cyclopropyl)amino]methyl]benzohydrazide
CID 63583070
3-[[cyclopropyl(ethyl)amino]methyl]benzohydrazide
CID 55214209
3-[cyclopropyl(3-phenylpropyl)amino]propanoic acid
CID 60838690

Frequently Asked Questions

What is the IUPAC name of 3-[[2-carboxyethyl(cyclopropyl)amino]methyl]benzoic acid?
The IUPAC name of 3-[[2-carboxyethyl(cyclopropyl)amino]methyl]benzoic acid (CID 82327896) is 3-[[2-carboxyethyl(cyclopropyl)amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[2-carboxyethyl(cyclopropyl)amino]methyl]benzoic acid?
The canonical SMILES for 3-[[2-carboxyethyl(cyclopropyl)amino]methyl]benzoic acid is O=C(O)CCN(Cc1cccc(C(=O)O)c1)C1CC1.
What is the InChIKey of 3-[[2-carboxyethyl(cyclopropyl)amino]methyl]benzoic acid?
The InChIKey is OSSUPJYRJVYRON-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4/c16-13(17)6-7-15(12-4-5-12)9-10-2-1-3-11(8-10)14(18)19/h1-3,8,12H,4-7,9H2,(H,16,17)(H,18,19).
What are the key properties of 3-[[2-carboxyethyl(cyclopropyl)amino]methyl]benzoic acid?
3-[[2-carboxyethyl(cyclopropyl)amino]methyl]benzoic acid has a molecular weight of 263.29 g/mol, XLogP of 1.82, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-carboxyethyl(cyclopropyl)amino]methyl]benzoic acid is sourced from PubChem (CID 82327896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).