3-amino-2-[2-(2-amino-6-carboxyphenyl)ethyl]benzoic acid

C16H16N2O4 — CID 154093192

IUPAC3-amino-2-[2-(2-amino-6-carboxyphenyl)ethyl]benzoic acid
SMILESNc1cccc(C(=O)O)c1CCc1c(N)cccc1C(=O)O
InChIInChI=1S/C16H16N2O4/c17-13-5-1-3-11(15(19)20)9(13)7-8-10-12(16(21)22)4-2-6-14(10)18/h1-6H,7-8,17-18H2,(H,19,20)(H,21,22)
InChIKeySHQFJHIQWILOAC-UHFFFAOYSA-N
MW300.31 g/mol
LogP2.03
Rot. Bonds5

About 3-amino-2-[2-(2-amino-6-carboxyphenyl)ethyl]benzoic acid

3-amino-2-[2-(2-amino-6-carboxyphenyl)ethyl]benzoic acid (PubChem CID 154093192) has the molecular formula C16H16N2O4 and a molecular weight of 300.31 g/mol. Its IUPAC name is 3-amino-2-[2-(2-amino-6-carboxyphenyl)ethyl]benzoic acid.

Molecular Properties

Compound Name3-amino-2-[2-(2-amino-6-carboxyphenyl)ethyl]benzoic acid
PubChem CID154093192
Molecular FormulaC16H16N2O4
Molecular Weight300.31 g/mol
Exact Mass300.11
IUPAC Name3-amino-2-[2-(2-amino-6-carboxyphenyl)ethyl]benzoic acid
SMILESNc1cccc(C(=O)O)c1CCc1c(N)cccc1C(=O)O
InChIInChI=1S/C16H16N2O4/c17-13-5-1-3-11(15(19)20)9(13)7-8-10-12(16(21)22)4-2-6-14(10)18/h1-6H,7-8,17-18H2,(H,19,20)(H,21,22)
InChIKeySHQFJHIQWILOAC-UHFFFAOYSA-N
XLogP2.03
TPSA126.64 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 52.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-2-ethylbenzoic acid
CID 18185344
3-amino-2-prop-2-enylbenzoic acid
CID 66692931
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CID 19913521
CID 172796646
CID 172796646
bis(2-aminobenzoic acid);nickel
CID 73156847
2-aminobenzoic acid;azane
CID 21425790
2-aminobenzoic acid;hydrate
CID 70144361
3-amino-2-iodobenzoic acid
CID 22266658
2-aminobenzoic acid;urea
CID 158027537
2-aminobenzene-1,3-dicarboxylic acid;cobalt
CID 174944347
2-aminobenzoic acid;carbamic acid;hydrochloride
CID 67293810
2-aminobenzoic acid;propanoic acid
CID 67067565

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[2-(2-amino-6-carboxyphenyl)ethyl]benzoic acid?
The IUPAC name of 3-amino-2-[2-(2-amino-6-carboxyphenyl)ethyl]benzoic acid (CID 154093192) is 3-amino-2-[2-(2-amino-6-carboxyphenyl)ethyl]benzoic acid.
What is the SMILES notation for 3-amino-2-[2-(2-amino-6-carboxyphenyl)ethyl]benzoic acid?
The canonical SMILES for 3-amino-2-[2-(2-amino-6-carboxyphenyl)ethyl]benzoic acid is Nc1cccc(C(=O)O)c1CCc1c(N)cccc1C(=O)O.
What is the InChIKey of 3-amino-2-[2-(2-amino-6-carboxyphenyl)ethyl]benzoic acid?
The InChIKey is SHQFJHIQWILOAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O4/c17-13-5-1-3-11(15(19)20)9(13)7-8-10-12(16(21)22)4-2-6-14(10)18/h1-6H,7-8,17-18H2,(H,19,20)(H,21,22).
What are the key properties of 3-amino-2-[2-(2-amino-6-carboxyphenyl)ethyl]benzoic acid?
3-amino-2-[2-(2-amino-6-carboxyphenyl)ethyl]benzoic acid has a molecular weight of 300.31 g/mol, XLogP of 2.03, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[2-(2-amino-6-carboxyphenyl)ethyl]benzoic acid is sourced from PubChem (CID 154093192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).