2-acetamido-3-(2,4,6-trichloroanilino)propanoic acid

C11H11Cl3N2O3 — CID 64583059

IUPAC2-acetamido-3-(2,4,6-trichloroanilino)propanoic acid
SMILESCC(=O)NC(CNc1c(Cl)cc(Cl)cc1Cl)C(=O)O
InChIInChI=1S/C11H11Cl3N2O3/c1-5(17)16-9(11(18)19)4-15-10-7(13)2-6(12)3-8(10)14/h2-3,9,15H,4H2,1H3,(H,16,17)(H,18,19)
InChIKeyZQNSGNFYVWNMJR-UHFFFAOYSA-N
MW325.58 g/mol
LogP2.65
Rot. Bonds5

About 2-acetamido-3-(2,4,6-trichloroanilino)propanoic acid

2-acetamido-3-(2,4,6-trichloroanilino)propanoic acid (PubChem CID 64583059) has the molecular formula C11H11Cl3N2O3 and a molecular weight of 325.58 g/mol. Its IUPAC name is 2-acetamido-3-(2,4,6-trichloroanilino)propanoic acid.

Molecular Properties

Compound Name2-acetamido-3-(2,4,6-trichloroanilino)propanoic acid
PubChem CID64583059
Molecular FormulaC11H11Cl3N2O3
Molecular Weight325.58 g/mol
Exact Mass323.98
IUPAC Name2-acetamido-3-(2,4,6-trichloroanilino)propanoic acid
SMILESCC(=O)NC(CNc1c(Cl)cc(Cl)cc1Cl)C(=O)O
InChIInChI=1S/C11H11Cl3N2O3/c1-5(17)16-9(11(18)19)4-15-10-7(13)2-6(12)3-8(10)14/h2-3,9,15H,4H2,1H3,(H,16,17)(H,18,19)
InChIKeyZQNSGNFYVWNMJR-UHFFFAOYSA-N
XLogP2.65
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.58
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-acetamido-3-(3-chloroanilino)propanoic acid
CID 64581658
2-acetamido-3-(5-bromo-2-fluoroanilino)propanoic acid
CID 64582664
2-(2,4,6-trichloroanilino)acetic acid
CID 28992701
2-acetamido-3-[1-(3-chlorophenyl)ethylamino]propanoic acid
CID 64583466
2-acetamido-3-[[(1S)-1-(3-chlorophenyl)ethyl]amino]propanoic acid
CID 81372439
2-acetamido-3-(2,5-dichlorophenyl)sulfanylpropanoic acid
CID 64583085
(2S)-2-acetamido-3-(3-chloro-4-fluorophenyl)propanoic acid
CID 96845765
2-hydroxy-2-methyl-3-(2,4,6-trichloroanilino)propanoic acid
CID 104643883
2-acetamido-3-[4-(dimethylamino)anilino]propanoic acid
CID 64583264
2,4,6-trichloro-N-(2,2-difluoroethyl)aniline
CID 60922157
2-acetamido-3-(3,4-dicyanoanilino)propanoic acid
CID 107789426
2-acetamido-3-(2,2-dimethylpropylamino)propanoic acid
CID 64583872

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-(2,4,6-trichloroanilino)propanoic acid?
The IUPAC name of 2-acetamido-3-(2,4,6-trichloroanilino)propanoic acid (CID 64583059) is 2-acetamido-3-(2,4,6-trichloroanilino)propanoic acid.
What is the SMILES notation for 2-acetamido-3-(2,4,6-trichloroanilino)propanoic acid?
The canonical SMILES for 2-acetamido-3-(2,4,6-trichloroanilino)propanoic acid is CC(=O)NC(CNc1c(Cl)cc(Cl)cc1Cl)C(=O)O.
What is the InChIKey of 2-acetamido-3-(2,4,6-trichloroanilino)propanoic acid?
The InChIKey is ZQNSGNFYVWNMJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Cl3N2O3/c1-5(17)16-9(11(18)19)4-15-10-7(13)2-6(12)3-8(10)14/h2-3,9,15H,4H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 2-acetamido-3-(2,4,6-trichloroanilino)propanoic acid?
2-acetamido-3-(2,4,6-trichloroanilino)propanoic acid has a molecular weight of 325.58 g/mol, XLogP of 2.65, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-(2,4,6-trichloroanilino)propanoic acid is sourced from PubChem (CID 64583059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).