3-[5-(2-amino-2-carboxyethyl)-2,3-dichlorophenyl]benzoic acid

C16H13Cl2NO4 — CID 45101468

IUPAC3-[5-(2-amino-2-carboxyethyl)-2,3-dichlorophenyl]benzoic acid
SMILESNC(Cc1cc(Cl)c(Cl)c(-c2cccc(C(=O)O)c2)c1)C(=O)O
InChIInChI=1S/C16H13Cl2NO4/c17-12-5-8(6-13(19)16(22)23)4-11(14(12)18)9-2-1-3-10(7-9)15(20)21/h1-5,7,13H,6,19H2,(H,20,21)(H,22,23)
InChIKeyGYQQZBHHWTWPIA-UHFFFAOYSA-N
MW354.19 g/mol
LogP3.31
Rot. Bonds5

About 3-[5-(2-amino-2-carboxyethyl)-2,3-dichlorophenyl]benzoic acid

3-[5-(2-amino-2-carboxyethyl)-2,3-dichlorophenyl]benzoic acid (PubChem CID 45101468) has the molecular formula C16H13Cl2NO4 and a molecular weight of 354.19 g/mol. Its IUPAC name is 3-[5-(2-amino-2-carboxyethyl)-2,3-dichlorophenyl]benzoic acid.

Molecular Properties

Compound Name3-[5-(2-amino-2-carboxyethyl)-2,3-dichlorophenyl]benzoic acid
PubChem CID45101468
Molecular FormulaC16H13Cl2NO4
Molecular Weight354.19 g/mol
Exact Mass353.02
IUPAC Name3-[5-(2-amino-2-carboxyethyl)-2,3-dichlorophenyl]benzoic acid
SMILESNC(Cc1cc(Cl)c(Cl)c(-c2cccc(C(=O)O)c2)c1)C(=O)O
InChIInChI=1S/C16H13Cl2NO4/c17-12-5-8(6-13(19)16(22)23)4-11(14(12)18)9-2-1-3-10(7-9)15(20)21/h1-5,7,13H,6,19H2,(H,20,21)(H,22,23)
InChIKeyGYQQZBHHWTWPIA-UHFFFAOYSA-N
XLogP3.31
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.19
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(2-amino-2-carboxyethyl)-2,3-dichlorophenyl]benzoic acid?
The IUPAC name of 3-[5-(2-amino-2-carboxyethyl)-2,3-dichlorophenyl]benzoic acid (CID 45101468) is 3-[5-(2-amino-2-carboxyethyl)-2,3-dichlorophenyl]benzoic acid.
What is the SMILES notation for 3-[5-(2-amino-2-carboxyethyl)-2,3-dichlorophenyl]benzoic acid?
The canonical SMILES for 3-[5-(2-amino-2-carboxyethyl)-2,3-dichlorophenyl]benzoic acid is NC(Cc1cc(Cl)c(Cl)c(-c2cccc(C(=O)O)c2)c1)C(=O)O.
What is the InChIKey of 3-[5-(2-amino-2-carboxyethyl)-2,3-dichlorophenyl]benzoic acid?
The InChIKey is GYQQZBHHWTWPIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2NO4/c17-12-5-8(6-13(19)16(22)23)4-11(14(12)18)9-2-1-3-10(7-9)15(20)21/h1-5,7,13H,6,19H2,(H,20,21)(H,22,23).
What are the key properties of 3-[5-(2-amino-2-carboxyethyl)-2,3-dichlorophenyl]benzoic acid?
3-[5-(2-amino-2-carboxyethyl)-2,3-dichlorophenyl]benzoic acid has a molecular weight of 354.19 g/mol, XLogP of 3.31, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2-amino-2-carboxyethyl)-2,3-dichlorophenyl]benzoic acid is sourced from PubChem (CID 45101468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).