2-[[3-(2,6-dichloroanilino)-3-oxopropyl]-methylamino]propanoic acid

C13H16Cl2N2O3 — CID 62637976

IUPAC2-[[3-(2,6-dichloroanilino)-3-oxopropyl]-methylamino]propanoic acid
SMILESCC(C(=O)O)N(C)CCC(=O)Nc1c(Cl)cccc1Cl
InChIInChI=1S/C13H16Cl2N2O3/c1-8(13(19)20)17(2)7-6-11(18)16-12-9(14)4-3-5-10(12)15/h3-5,8H,6-7H2,1-2H3,(H,16,18)(H,19,20)
InChIKeyVQWCJVVVLHYUGL-UHFFFAOYSA-N
MW319.19 g/mol
LogP2.73
Rot. Bonds6

About 2-[[3-(2,6-dichloroanilino)-3-oxopropyl]-methylamino]propanoic acid

2-[[3-(2,6-dichloroanilino)-3-oxopropyl]-methylamino]propanoic acid (PubChem CID 62637976) has the molecular formula C13H16Cl2N2O3 and a molecular weight of 319.19 g/mol. Its IUPAC name is 2-[[3-(2,6-dichloroanilino)-3-oxopropyl]-methylamino]propanoic acid.

Molecular Properties

Compound Name2-[[3-(2,6-dichloroanilino)-3-oxopropyl]-methylamino]propanoic acid
PubChem CID62637976
Molecular FormulaC13H16Cl2N2O3
Molecular Weight319.19 g/mol
Exact Mass318.05
IUPAC Name2-[[3-(2,6-dichloroanilino)-3-oxopropyl]-methylamino]propanoic acid
SMILESCC(C(=O)O)N(C)CCC(=O)Nc1c(Cl)cccc1Cl
InChIInChI=1S/C13H16Cl2N2O3/c1-8(13(19)20)17(2)7-6-11(18)16-12-9(14)4-3-5-10(12)15/h3-5,8H,6-7H2,1-2H3,(H,16,18)(H,19,20)
InChIKeyVQWCJVVVLHYUGL-UHFFFAOYSA-N
XLogP2.73
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.19
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2,6-dichlorophenyl)-3-[1-hydroxypropan-2-yl(methyl)amino]propanamide
CID 104554153
3-[benzhydryl(methyl)amino]-N-(2,6-dichlorophenyl)propanamide
CID 24588780
3-[acetyl(propan-2-yl)amino]-N-(2,6-dichlorophenyl)propanamide
CID 113115297
2-[(3-anilino-3-oxopropyl)-methylamino]propanoic acid
CID 62637248
N-(2,6-dichlorophenyl)-3-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]propanamide
CID 24589283
N,N'-bis(2,6-dichlorophenyl)butanediamide
CID 1010966
(2R)-2-[[3-(2,6-dichloroanilino)-3-oxopropyl]amino]propanoic acid
CID 83194749
(2R)-2-[3-(2,6-dichloroanilino)-3-oxopropoxy]propanoic acid
CID 104875680
methyl 2-[[3-(2,6-dichloroanilino)-3-oxopropyl]-methylamino]acetate
CID 60706675
N,N'-bis(2,6-dichlorophenyl)pentanediamide
CID 1291740
N-(2,6-dichlorophenyl)-2-[1-hydroxypropan-2-yl(methyl)amino]acetamide
CID 112706093
3-[(4-bromophenyl)methyl-methylamino]-N-(2,6-dichlorophenyl)propanamide
CID 24588994

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2,6-dichloroanilino)-3-oxopropyl]-methylamino]propanoic acid?
The IUPAC name of 2-[[3-(2,6-dichloroanilino)-3-oxopropyl]-methylamino]propanoic acid (CID 62637976) is 2-[[3-(2,6-dichloroanilino)-3-oxopropyl]-methylamino]propanoic acid.
What is the SMILES notation for 2-[[3-(2,6-dichloroanilino)-3-oxopropyl]-methylamino]propanoic acid?
The canonical SMILES for 2-[[3-(2,6-dichloroanilino)-3-oxopropyl]-methylamino]propanoic acid is CC(C(=O)O)N(C)CCC(=O)Nc1c(Cl)cccc1Cl.
What is the InChIKey of 2-[[3-(2,6-dichloroanilino)-3-oxopropyl]-methylamino]propanoic acid?
The InChIKey is VQWCJVVVLHYUGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2N2O3/c1-8(13(19)20)17(2)7-6-11(18)16-12-9(14)4-3-5-10(12)15/h3-5,8H,6-7H2,1-2H3,(H,16,18)(H,19,20).
What are the key properties of 2-[[3-(2,6-dichloroanilino)-3-oxopropyl]-methylamino]propanoic acid?
2-[[3-(2,6-dichloroanilino)-3-oxopropyl]-methylamino]propanoic acid has a molecular weight of 319.19 g/mol, XLogP of 2.73, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2,6-dichloroanilino)-3-oxopropyl]-methylamino]propanoic acid is sourced from PubChem (CID 62637976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).