3-amino-4-[1-(2-carboxyphenyl)ethyl]benzoic acid

C16H15NO4 — CID 126718740

IUPAC3-amino-4-[1-(2-carboxyphenyl)ethyl]benzoic acid
SMILESCC(c1ccc(C(=O)O)cc1N)c1ccccc1C(=O)O
InChIInChI=1S/C16H15NO4/c1-9(11-4-2-3-5-13(11)16(20)21)12-7-6-10(15(18)19)8-14(12)17/h2-9H,17H2,1H3,(H,18,19)(H,20,21)
InChIKeyNIWUDPPDVWRPMN-UHFFFAOYSA-N
MW285.30 g/mol
LogP2.82
Rot. Bonds4

About 3-amino-4-[1-(2-carboxyphenyl)ethyl]benzoic acid

3-amino-4-[1-(2-carboxyphenyl)ethyl]benzoic acid (PubChem CID 126718740) has the molecular formula C16H15NO4 and a molecular weight of 285.30 g/mol. Its IUPAC name is 3-amino-4-[1-(2-carboxyphenyl)ethyl]benzoic acid.

Molecular Properties

Compound Name3-amino-4-[1-(2-carboxyphenyl)ethyl]benzoic acid
PubChem CID126718740
Molecular FormulaC16H15NO4
Molecular Weight285.30 g/mol
Exact Mass285.10
IUPAC Name3-amino-4-[1-(2-carboxyphenyl)ethyl]benzoic acid
SMILESCC(c1ccc(C(=O)O)cc1N)c1ccccc1C(=O)O
InChIInChI=1S/C16H15NO4/c1-9(11-4-2-3-5-13(11)16(20)21)12-7-6-10(15(18)19)8-14(12)17/h2-9H,17H2,1H3,(H,18,19)(H,20,21)
InChIKeyNIWUDPPDVWRPMN-UHFFFAOYSA-N
XLogP2.82
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tris(2-aminoterephthalic acid);iron
CID 146020005
2-[(1R)-1-(3-methylnaphthalen-1-yl)ethyl]benzoic acid
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CID 55269220
2-(2-aminobenzoyl)terephthalic acid
CID 139660056
2-[(1S)-1-[2-chloro-4-(hydroxymethyl)phenyl]ethyl]benzoic acid
CID 67432075
2-(1-hydroxy-2-methylpropyl)benzoic acid
CID 83388039
3-amino-4-propan-2-yloxycarbonylbenzoic acid
CID 154294271
3-amino-4-tert-butylbenzoic acid;hydrochloride
CID 119099217
4-methylbenzene-1,3-dicarboxylic acid;phthalic acid
CID 162069170
2-(1-tert-butylsulfanylethyl)benzoic acid
CID 175442834
3-amino-4-phenylsulfanylbenzoic acid
CID 12590364
2-(dihydroxymethyl)terephthalic acid
CID 5246334

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[1-(2-carboxyphenyl)ethyl]benzoic acid?
The IUPAC name of 3-amino-4-[1-(2-carboxyphenyl)ethyl]benzoic acid (CID 126718740) is 3-amino-4-[1-(2-carboxyphenyl)ethyl]benzoic acid.
What is the SMILES notation for 3-amino-4-[1-(2-carboxyphenyl)ethyl]benzoic acid?
The canonical SMILES for 3-amino-4-[1-(2-carboxyphenyl)ethyl]benzoic acid is CC(c1ccc(C(=O)O)cc1N)c1ccccc1C(=O)O.
What is the InChIKey of 3-amino-4-[1-(2-carboxyphenyl)ethyl]benzoic acid?
The InChIKey is NIWUDPPDVWRPMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO4/c1-9(11-4-2-3-5-13(11)16(20)21)12-7-6-10(15(18)19)8-14(12)17/h2-9H,17H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 3-amino-4-[1-(2-carboxyphenyl)ethyl]benzoic acid?
3-amino-4-[1-(2-carboxyphenyl)ethyl]benzoic acid has a molecular weight of 285.30 g/mol, XLogP of 2.82, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[1-(2-carboxyphenyl)ethyl]benzoic acid is sourced from PubChem (CID 126718740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).