3-[N-(carboxymethyl)-2,5-dichloroanilino]propanoic acid

C11H11Cl2NO4 — CID 82317020

IUPAC3-[N-(carboxymethyl)-2,5-dichloroanilino]propanoic acid
SMILESO=C(O)CCN(CC(=O)O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C11H11Cl2NO4/c12-7-1-2-8(13)9(5-7)14(6-11(17)18)4-3-10(15)16/h1-2,5H,3-4,6H2,(H,15,16)(H,17,18)
InChIKeySBMAQVUSHUFCKQ-UHFFFAOYSA-N
MW292.12 g/mol
LogP2.36
Rot. Bonds6

About 3-[N-(carboxymethyl)-2,5-dichloroanilino]propanoic acid

3-[N-(carboxymethyl)-2,5-dichloroanilino]propanoic acid (PubChem CID 82317020) has the molecular formula C11H11Cl2NO4 and a molecular weight of 292.12 g/mol. Its IUPAC name is 3-[N-(carboxymethyl)-2,5-dichloroanilino]propanoic acid.

Molecular Properties

Compound Name3-[N-(carboxymethyl)-2,5-dichloroanilino]propanoic acid
PubChem CID82317020
Molecular FormulaC11H11Cl2NO4
Molecular Weight292.12 g/mol
Exact Mass291.01
IUPAC Name3-[N-(carboxymethyl)-2,5-dichloroanilino]propanoic acid
SMILESO=C(O)CCN(CC(=O)O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C11H11Cl2NO4/c12-7-1-2-8(13)9(5-7)14(6-11(17)18)4-3-10(15)16/h1-2,5H,3-4,6H2,(H,15,16)(H,17,18)
InChIKeySBMAQVUSHUFCKQ-UHFFFAOYSA-N
XLogP2.36
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.12
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2,5-dichloro-N-[2-(dimethylamino)ethyl]anilino]propanoic acid
CID 82319825
3-(N-butyl-2,5-dichloroanilino)propanoic acid
CID 82317973
2-[N-(2-aminoethyl)-5-chloro-2-methylanilino]acetic acid
CID 117013506
3-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)propanoic acid
CID 50892666
3-[5-chloro-2-methyl-N-(2-methylpropyl)anilino]propanoic acid
CID 82319242
3-(5-chloro-2-cyano-N-ethylanilino)propanoic acid
CID 55181834
3-(2,5-dichloro-N-propylanilino)-2-methylpropanoic acid
CID 82317877
3-[[2-(2,5-dichloroanilino)-2-oxoethyl]-methylamino]propanoic acid
CID 60986545
3-[N-[(2,4-dichlorophenyl)methyl]anilino]propanoic acid
CID 60839245
3-[N-(carboxymethyl)-2-chloro-4,6-dimethylanilino]propanoic acid
CID 82316984
3-[5-chloro-2-methoxy-N-(2-methylpropyl)anilino]propanoic acid
CID 82319286
3-[4-bromo-N-(carboxymethyl)-2-methylanilino]propanoic acid
CID 117013376

Frequently Asked Questions

What is the IUPAC name of 3-[N-(carboxymethyl)-2,5-dichloroanilino]propanoic acid?
The IUPAC name of 3-[N-(carboxymethyl)-2,5-dichloroanilino]propanoic acid (CID 82317020) is 3-[N-(carboxymethyl)-2,5-dichloroanilino]propanoic acid.
What is the SMILES notation for 3-[N-(carboxymethyl)-2,5-dichloroanilino]propanoic acid?
The canonical SMILES for 3-[N-(carboxymethyl)-2,5-dichloroanilino]propanoic acid is O=C(O)CCN(CC(=O)O)c1cc(Cl)ccc1Cl.
What is the InChIKey of 3-[N-(carboxymethyl)-2,5-dichloroanilino]propanoic acid?
The InChIKey is SBMAQVUSHUFCKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Cl2NO4/c12-7-1-2-8(13)9(5-7)14(6-11(17)18)4-3-10(15)16/h1-2,5H,3-4,6H2,(H,15,16)(H,17,18).
What are the key properties of 3-[N-(carboxymethyl)-2,5-dichloroanilino]propanoic acid?
3-[N-(carboxymethyl)-2,5-dichloroanilino]propanoic acid has a molecular weight of 292.12 g/mol, XLogP of 2.36, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-(carboxymethyl)-2,5-dichloroanilino]propanoic acid is sourced from PubChem (CID 82317020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).