2-[1-carboxyethyl(methyl)amino]-5-chlorobenzoic acid

C11H12ClNO4 — CID 19750856

IUPAC2-[1-carboxyethyl(methyl)amino]-5-chlorobenzoic acid
SMILESCC(C(=O)O)N(C)c1ccc(Cl)cc1C(=O)O
InChIInChI=1S/C11H12ClNO4/c1-6(10(14)15)13(2)9-4-3-7(12)5-8(9)11(16)17/h3-6H,1-2H3,(H,14,15)(H,16,17)
InChIKeyRFGVZKSXTCFOSD-UHFFFAOYSA-N
MW257.67 g/mol
LogP1.95
Rot. Bonds4

About 2-[1-carboxyethyl(methyl)amino]-5-chlorobenzoic acid

2-[1-carboxyethyl(methyl)amino]-5-chlorobenzoic acid (PubChem CID 19750856) has the molecular formula C11H12ClNO4 and a molecular weight of 257.67 g/mol. Its IUPAC name is 2-[1-carboxyethyl(methyl)amino]-5-chlorobenzoic acid.

Molecular Properties

Compound Name2-[1-carboxyethyl(methyl)amino]-5-chlorobenzoic acid
PubChem CID19750856
Molecular FormulaC11H12ClNO4
Molecular Weight257.67 g/mol
Exact Mass257.05
IUPAC Name2-[1-carboxyethyl(methyl)amino]-5-chlorobenzoic acid
SMILESCC(C(=O)O)N(C)c1ccc(Cl)cc1C(=O)O
InChIInChI=1S/C11H12ClNO4/c1-6(10(14)15)13(2)9-4-3-7(12)5-8(9)11(16)17/h3-6H,1-2H3,(H,14,15)(H,16,17)
InChIKeyRFGVZKSXTCFOSD-UHFFFAOYSA-N
XLogP1.95
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.67
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[1-carboxyethyl(methyl)amino]-5-chlorobenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2,3,4-trifluoro-N-methylanilino)propanoic acid
CID 67367878
5-chloro-2-[(4-chlorophenyl)methyl-methylamino]benzoic acid
CID 63513125
5-amino-2-[1-(3-chlorophenyl)ethyl-methylamino]benzoic acid
CID 62979618
(2S)-2-(5-chloro-N-methyl-2-phenoxyanilino)propanoic acid
CID 100522260
2-[(2-amino-2-oxoethyl)-(2-methylpropyl)amino]-5-chlorobenzoic acid
CID 55009627
(2R)-2-(N,2,4-trimethylanilino)propanoic acid
CID 124508497
5-chloro-2-(2-methylpropanoyl)benzoic acid
CID 154678261
2-[(5-chloro-2-pyridinyl)-methylamino]propanoic acid
CID 120964121
5-bromo-2-[methyl(propan-2-yl)amino]benzoic acid
CID 114895602
(2R)-2-(2,4-dichloro-N-ethylanilino)propanoic acid
CID 125045037
4-chloro-2-[methyl(2-methylpropyl)amino]benzoic acid
CID 63081667
5-chloro-2-[3-methoxypropyl(methyl)amino]benzoic acid
CID 63007718

Frequently Asked Questions

What is the IUPAC name of 2-[1-carboxyethyl(methyl)amino]-5-chlorobenzoic acid?
The IUPAC name of 2-[1-carboxyethyl(methyl)amino]-5-chlorobenzoic acid (CID 19750856) is 2-[1-carboxyethyl(methyl)amino]-5-chlorobenzoic acid.
What is the SMILES notation for 2-[1-carboxyethyl(methyl)amino]-5-chlorobenzoic acid?
The canonical SMILES for 2-[1-carboxyethyl(methyl)amino]-5-chlorobenzoic acid is CC(C(=O)O)N(C)c1ccc(Cl)cc1C(=O)O.
What is the InChIKey of 2-[1-carboxyethyl(methyl)amino]-5-chlorobenzoic acid?
The InChIKey is RFGVZKSXTCFOSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO4/c1-6(10(14)15)13(2)9-4-3-7(12)5-8(9)11(16)17/h3-6H,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 2-[1-carboxyethyl(methyl)amino]-5-chlorobenzoic acid?
2-[1-carboxyethyl(methyl)amino]-5-chlorobenzoic acid has a molecular weight of 257.67 g/mol, XLogP of 1.95, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-carboxyethyl(methyl)amino]-5-chlorobenzoic acid is sourced from PubChem (CID 19750856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).