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

C16H14ClNO4 — CID 134134661

IUPAC3-[5-(2-amino-2-carboxyethyl)-2-chlorophenyl]benzoic acid
SMILESNC(Cc1ccc(Cl)c(-c2cccc(C(=O)O)c2)c1)C(=O)O
InChIInChI=1S/C16H14ClNO4/c17-13-5-4-9(7-14(18)16(21)22)6-12(13)10-2-1-3-11(8-10)15(19)20/h1-6,8,14H,7,18H2,(H,19,20)(H,21,22)
InChIKeyNXYXVZZYVSIIEB-UHFFFAOYSA-N
MW319.74 g/mol
LogP2.66
Rot. Bonds5

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

3-[5-(2-amino-2-carboxyethyl)-2-chlorophenyl]benzoic acid (PubChem CID 134134661) has the molecular formula C16H14ClNO4 and a molecular weight of 319.74 g/mol. Its IUPAC name is 3-[5-(2-amino-2-carboxyethyl)-2-chlorophenyl]benzoic acid.

Molecular Properties

Compound Name3-[5-(2-amino-2-carboxyethyl)-2-chlorophenyl]benzoic acid
PubChem CID134134661
Molecular FormulaC16H14ClNO4
Molecular Weight319.74 g/mol
Exact Mass319.06
IUPAC Name3-[5-(2-amino-2-carboxyethyl)-2-chlorophenyl]benzoic acid
SMILESNC(Cc1ccc(Cl)c(-c2cccc(C(=O)O)c2)c1)C(=O)O
InChIInChI=1S/C16H14ClNO4/c17-13-5-4-9(7-14(18)16(21)22)6-12(13)10-2-1-3-11(8-10)15(19)20/h1-6,8,14H,7,18H2,(H,19,20)(H,21,22)
InChIKeyNXYXVZZYVSIIEB-UHFFFAOYSA-N
XLogP2.66
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.74
LogP ≤ 52.66
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-chlorophenyl]benzoic acid?
The IUPAC name of 3-[5-(2-amino-2-carboxyethyl)-2-chlorophenyl]benzoic acid (CID 134134661) is 3-[5-(2-amino-2-carboxyethyl)-2-chlorophenyl]benzoic acid.
What is the SMILES notation for 3-[5-(2-amino-2-carboxyethyl)-2-chlorophenyl]benzoic acid?
The canonical SMILES for 3-[5-(2-amino-2-carboxyethyl)-2-chlorophenyl]benzoic acid is NC(Cc1ccc(Cl)c(-c2cccc(C(=O)O)c2)c1)C(=O)O.
What is the InChIKey of 3-[5-(2-amino-2-carboxyethyl)-2-chlorophenyl]benzoic acid?
The InChIKey is NXYXVZZYVSIIEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO4/c17-13-5-4-9(7-14(18)16(21)22)6-12(13)10-2-1-3-11(8-10)15(19)20/h1-6,8,14H,7,18H2,(H,19,20)(H,21,22).
What are the key properties of 3-[5-(2-amino-2-carboxyethyl)-2-chlorophenyl]benzoic acid?
3-[5-(2-amino-2-carboxyethyl)-2-chlorophenyl]benzoic acid has a molecular weight of 319.74 g/mol, XLogP of 2.66, 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-chlorophenyl]benzoic acid is sourced from PubChem (CID 134134661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).