(2R)-2-[3-(2,6-dichloroanilino)-3-oxopropoxy]propanoic acid

C12H13Cl2NO4 — CID 104875680

IUPAC(2R)-2-[3-(2,6-dichloroanilino)-3-oxopropoxy]propanoic acid
SMILESC[C@@H](OCCC(=O)Nc1c(Cl)cccc1Cl)C(=O)O
InChIInChI=1S/C12H13Cl2NO4/c1-7(12(17)18)19-6-5-10(16)15-11-8(13)3-2-4-9(11)14/h2-4,7H,5-6H2,1H3,(H,15,16)(H,17,18)/t7-/m1/s1
InChIKeyDRHFLYMTTBWNMA-SSDOTTSWSA-N
MW306.14 g/mol
LogP2.81
Rot. Bonds6

About (2R)-2-[3-(2,6-dichloroanilino)-3-oxopropoxy]propanoic acid

(2R)-2-[3-(2,6-dichloroanilino)-3-oxopropoxy]propanoic acid (PubChem CID 104875680) has the molecular formula C12H13Cl2NO4 and a molecular weight of 306.14 g/mol. Its IUPAC name is (2R)-2-[3-(2,6-dichloroanilino)-3-oxopropoxy]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[3-(2,6-dichloroanilino)-3-oxopropoxy]propanoic acid
PubChem CID104875680
Molecular FormulaC12H13Cl2NO4
Molecular Weight306.14 g/mol
Exact Mass305.02
IUPAC Name(2R)-2-[3-(2,6-dichloroanilino)-3-oxopropoxy]propanoic acid
SMILESC[C@@H](OCCC(=O)Nc1c(Cl)cccc1Cl)C(=O)O
InChIInChI=1S/C12H13Cl2NO4/c1-7(12(17)18)19-6-5-10(16)15-11-8(13)3-2-4-9(11)14/h2-4,7H,5-6H2,1H3,(H,15,16)(H,17,18)/t7-/m1/s1
InChIKeyDRHFLYMTTBWNMA-SSDOTTSWSA-N
XLogP2.81
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.14
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[3-(2,6-dichloroanilino)-3-oxopropyl] acetate
CID 151379956
N,N'-bis(2,6-dichlorophenyl)butanediamide
CID 1010966
(2R)-2-[[3-(2,6-dichloroanilino)-3-oxopropyl]amino]propanoic acid
CID 83194749
2-[[3-(2,6-dichloroanilino)-3-oxopropyl]-methylamino]propanoic acid
CID 62637976
N,N'-bis(2,6-dichlorophenyl)pentanediamide
CID 1291740
N-(2,6-dichlorophenyl)-3-methylbutanamide
CID 849070
N-[2-(2,6-dichloroanilino)-2-oxoethyl]-2-(2-ethoxyethoxy)-N-methylpropanamide
CID 55925375
3-[acetyl(propan-2-yl)amino]-N-(2,6-dichlorophenyl)propanamide
CID 113115297
N-(2,6-dichlorophenyl)decanamide
CID 3269237
(2S)-4-(2,6-dichloroanilino)-2-(2-methoxyethylamino)-4-oxobutanoic acid
CID 2140663
N-(2-amino-6-chlorophenyl)-3-ethoxypropanamide
CID 62590078
N-(2,6-dichlorophenyl)-3-[1-hydroxypropan-2-yl(methyl)amino]propanamide
CID 104554153

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-(2,6-dichloroanilino)-3-oxopropoxy]propanoic acid?
The IUPAC name of (2R)-2-[3-(2,6-dichloroanilino)-3-oxopropoxy]propanoic acid (CID 104875680) is (2R)-2-[3-(2,6-dichloroanilino)-3-oxopropoxy]propanoic acid.
What is the SMILES notation for (2R)-2-[3-(2,6-dichloroanilino)-3-oxopropoxy]propanoic acid?
The canonical SMILES for (2R)-2-[3-(2,6-dichloroanilino)-3-oxopropoxy]propanoic acid is C[C@@H](OCCC(=O)Nc1c(Cl)cccc1Cl)C(=O)O.
What is the InChIKey of (2R)-2-[3-(2,6-dichloroanilino)-3-oxopropoxy]propanoic acid?
The InChIKey is DRHFLYMTTBWNMA-SSDOTTSWSA-N. The full InChI is InChI=1S/C12H13Cl2NO4/c1-7(12(17)18)19-6-5-10(16)15-11-8(13)3-2-4-9(11)14/h2-4,7H,5-6H2,1H3,(H,15,16)(H,17,18)/t7-/m1/s1.
What are the key properties of (2R)-2-[3-(2,6-dichloroanilino)-3-oxopropoxy]propanoic acid?
(2R)-2-[3-(2,6-dichloroanilino)-3-oxopropoxy]propanoic acid has a molecular weight of 306.14 g/mol, XLogP of 2.81, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[3-(2,6-dichloroanilino)-3-oxopropoxy]propanoic acid is sourced from PubChem (CID 104875680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).