3-[N-(2-carboxyethyl)-3-chloro-4-fluoroanilino]-2-methylpropanoic acid

C13H15ClFNO4 — CID 82319440

IUPAC3-[N-(2-carboxyethyl)-3-chloro-4-fluoroanilino]-2-methylpropanoic acid
SMILESCC(CN(CCC(=O)O)c1ccc(F)c(Cl)c1)C(=O)O
InChIInChI=1S/C13H15ClFNO4/c1-8(13(19)20)7-16(5-4-12(17)18)9-2-3-11(15)10(14)6-9/h2-3,6,8H,4-5,7H2,1H3,(H,17,18)(H,19,20)
InChIKeyKCMUYRDCPLRGLC-UHFFFAOYSA-N
MW303.72 g/mol
LogP2.48
Rot. Bonds7

About 3-[N-(2-carboxyethyl)-3-chloro-4-fluoroanilino]-2-methylpropanoic acid

3-[N-(2-carboxyethyl)-3-chloro-4-fluoroanilino]-2-methylpropanoic acid (PubChem CID 82319440) has the molecular formula C13H15ClFNO4 and a molecular weight of 303.72 g/mol. Its IUPAC name is 3-[N-(2-carboxyethyl)-3-chloro-4-fluoroanilino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[N-(2-carboxyethyl)-3-chloro-4-fluoroanilino]-2-methylpropanoic acid
PubChem CID82319440
Molecular FormulaC13H15ClFNO4
Molecular Weight303.72 g/mol
Exact Mass303.07
IUPAC Name3-[N-(2-carboxyethyl)-3-chloro-4-fluoroanilino]-2-methylpropanoic acid
SMILESCC(CN(CCC(=O)O)c1ccc(F)c(Cl)c1)C(=O)O
InChIInChI=1S/C13H15ClFNO4/c1-8(13(19)20)7-16(5-4-12(17)18)9-2-3-11(15)10(14)6-9/h2-3,6,8H,4-5,7H2,1H3,(H,17,18)(H,19,20)
InChIKeyKCMUYRDCPLRGLC-UHFFFAOYSA-N
XLogP2.48
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.72
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(N-butyl-3-chloro-4-fluoroanilino)propanoic acid
CID 82317933
3-(3-chloro-4-fluoro-N-pentylanilino)propanoic acid
CID 82318103
3-(3,4-difluoro-N-propylanilino)-2-methylpropanoic acid
CID 82317923
3-(3,4-dichloro-N-prop-2-enylanilino)-2-methylpropanoic acid
CID 82317639
3-(2,5-dichloro-N-propylanilino)-2-methylpropanoic acid
CID 82317877
3-[N-(1-carboxyethyl)-4-chloroanilino]-2-methylpropanoic acid
CID 82317255
3-[2,5-difluoro-N-(3-methylbutyl)anilino]-2-methylpropanoic acid
CID 82319216
2-[(3-chloro-4-fluoro-N-methylanilino)methyl]butanoic acid
CID 115249832
3-[5-chloro-2-methyl-N-(2-methylpropyl)anilino]propanoic acid
CID 82319242
3-[3-carboxypropyl-(5-chloro-2-pyridinyl)amino]-2-methylpropanoic acid
CID 82320174
3-[3-chloro-N-(cyanomethyl)-4-methylanilino]-2-methylpropanoic acid
CID 82318524
3-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]propanoic acid
CID 50893221

Frequently Asked Questions

What is the IUPAC name of 3-[N-(2-carboxyethyl)-3-chloro-4-fluoroanilino]-2-methylpropanoic acid?
The IUPAC name of 3-[N-(2-carboxyethyl)-3-chloro-4-fluoroanilino]-2-methylpropanoic acid (CID 82319440) is 3-[N-(2-carboxyethyl)-3-chloro-4-fluoroanilino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[N-(2-carboxyethyl)-3-chloro-4-fluoroanilino]-2-methylpropanoic acid?
The canonical SMILES for 3-[N-(2-carboxyethyl)-3-chloro-4-fluoroanilino]-2-methylpropanoic acid is CC(CN(CCC(=O)O)c1ccc(F)c(Cl)c1)C(=O)O.
What is the InChIKey of 3-[N-(2-carboxyethyl)-3-chloro-4-fluoroanilino]-2-methylpropanoic acid?
The InChIKey is KCMUYRDCPLRGLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFNO4/c1-8(13(19)20)7-16(5-4-12(17)18)9-2-3-11(15)10(14)6-9/h2-3,6,8H,4-5,7H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 3-[N-(2-carboxyethyl)-3-chloro-4-fluoroanilino]-2-methylpropanoic acid?
3-[N-(2-carboxyethyl)-3-chloro-4-fluoroanilino]-2-methylpropanoic acid has a molecular weight of 303.72 g/mol, XLogP of 2.48, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-(2-carboxyethyl)-3-chloro-4-fluoroanilino]-2-methylpropanoic acid is sourced from PubChem (CID 82319440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).