2-[N-(2-carboxyethyl)-3-chloro-2-methylanilino]propanoic acid

C13H16ClNO4 — CID 82317155

IUPAC2-[N-(2-carboxyethyl)-3-chloro-2-methylanilino]propanoic acid
SMILESCc1c(Cl)cccc1N(CCC(=O)O)C(C)C(=O)O
InChIInChI=1S/C13H16ClNO4/c1-8-10(14)4-3-5-11(8)15(7-6-12(16)17)9(2)13(18)19/h3-5,9H,6-7H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyIGJBRENDBHOLNR-UHFFFAOYSA-N
MW285.73 g/mol
LogP2.40
Rot. Bonds6

About 2-[N-(2-carboxyethyl)-3-chloro-2-methylanilino]propanoic acid

2-[N-(2-carboxyethyl)-3-chloro-2-methylanilino]propanoic acid (PubChem CID 82317155) has the molecular formula C13H16ClNO4 and a molecular weight of 285.73 g/mol. Its IUPAC name is 2-[N-(2-carboxyethyl)-3-chloro-2-methylanilino]propanoic acid.

Molecular Properties

Compound Name2-[N-(2-carboxyethyl)-3-chloro-2-methylanilino]propanoic acid
PubChem CID82317155
Molecular FormulaC13H16ClNO4
Molecular Weight285.73 g/mol
Exact Mass285.08
IUPAC Name2-[N-(2-carboxyethyl)-3-chloro-2-methylanilino]propanoic acid
SMILESCc1c(Cl)cccc1N(CCC(=O)O)C(C)C(=O)O
InChIInChI=1S/C13H16ClNO4/c1-8-10(14)4-3-5-11(8)15(7-6-12(16)17)9(2)13(18)19/h3-5,9H,6-7H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyIGJBRENDBHOLNR-UHFFFAOYSA-N
XLogP2.40
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.73
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[N-(1-carboxyethyl)-3-chloro-2-methylanilino]-2-methylpropanoic acid
CID 82317224
2-[N-(2-carboxyethyl)-2-ethylanilino]propanoic acid
CID 82317140
3-(3-chloro-N-ethylsulfonyl-2-methylanilino)propanoic acid
CID 50895515
(2R)-2-(3-chloro-N-ethyl-2-methylanilino)butanoic acid
CID 100519415
2-[N-(carboxymethyl)-3-chloro-2-methylanilino]acetic acid
CID 58135098
3-[N-(1-carboxyethyl)-2-chloroanilino]-2-methylpropanoic acid
CID 82317218
2-[N-(2-carboxyethyl)-3-fluoroanilino]propanoic acid
CID 82317163
3-[2-chloro-N-(2-methylpropanoyl)anilino]propanoic acid
CID 28764433
3-(3-chloro-2-methyl-N-pentylanilino)-2-methylpropanoic acid
CID 82318190
3-[(3-chloro-2-methylphenyl)carbamoyl-methylamino]propanoic acid
CID 61182598
2-[[3-(2,6-dichloroanilino)-3-oxopropyl]-methylamino]propanoic acid
CID 62637976
N-(3-chloro-2-methylphenyl)-N-propan-2-ylcarbamate
CID 57373992

Frequently Asked Questions

What is the IUPAC name of 2-[N-(2-carboxyethyl)-3-chloro-2-methylanilino]propanoic acid?
The IUPAC name of 2-[N-(2-carboxyethyl)-3-chloro-2-methylanilino]propanoic acid (CID 82317155) is 2-[N-(2-carboxyethyl)-3-chloro-2-methylanilino]propanoic acid.
What is the SMILES notation for 2-[N-(2-carboxyethyl)-3-chloro-2-methylanilino]propanoic acid?
The canonical SMILES for 2-[N-(2-carboxyethyl)-3-chloro-2-methylanilino]propanoic acid is Cc1c(Cl)cccc1N(CCC(=O)O)C(C)C(=O)O.
What is the InChIKey of 2-[N-(2-carboxyethyl)-3-chloro-2-methylanilino]propanoic acid?
The InChIKey is IGJBRENDBHOLNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO4/c1-8-10(14)4-3-5-11(8)15(7-6-12(16)17)9(2)13(18)19/h3-5,9H,6-7H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 2-[N-(2-carboxyethyl)-3-chloro-2-methylanilino]propanoic acid?
2-[N-(2-carboxyethyl)-3-chloro-2-methylanilino]propanoic acid has a molecular weight of 285.73 g/mol, XLogP of 2.40, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(2-carboxyethyl)-3-chloro-2-methylanilino]propanoic acid is sourced from PubChem (CID 82317155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).