(2R)-2-[[2-oxo-2-(2,4,5-trichloroanilino)ethyl]amino]propanoic acid

C11H11Cl3N2O3 — CID 83194030

IUPAC(2R)-2-[[2-oxo-2-(2,4,5-trichloroanilino)ethyl]amino]propanoic acid
SMILESC[C@@H](NCC(=O)Nc1cc(Cl)c(Cl)cc1Cl)C(=O)O
InChIInChI=1S/C11H11Cl3N2O3/c1-5(11(18)19)15-4-10(17)16-9-3-7(13)6(12)2-8(9)14/h2-3,5,15H,4H2,1H3,(H,16,17)(H,18,19)/t5-/m1/s1
InChIKeyUHGSXMQXCOOLPP-RXMQYKEDSA-N
MW325.58 g/mol
LogP2.65
Rot. Bonds5

About (2R)-2-[[2-oxo-2-(2,4,5-trichloroanilino)ethyl]amino]propanoic acid

(2R)-2-[[2-oxo-2-(2,4,5-trichloroanilino)ethyl]amino]propanoic acid (PubChem CID 83194030) has the molecular formula C11H11Cl3N2O3 and a molecular weight of 325.58 g/mol. Its IUPAC name is (2R)-2-[[2-oxo-2-(2,4,5-trichloroanilino)ethyl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[2-oxo-2-(2,4,5-trichloroanilino)ethyl]amino]propanoic acid
PubChem CID83194030
Molecular FormulaC11H11Cl3N2O3
Molecular Weight325.58 g/mol
Exact Mass323.98
IUPAC Name(2R)-2-[[2-oxo-2-(2,4,5-trichloroanilino)ethyl]amino]propanoic acid
SMILESC[C@@H](NCC(=O)Nc1cc(Cl)c(Cl)cc1Cl)C(=O)O
InChIInChI=1S/C11H11Cl3N2O3/c1-5(11(18)19)15-4-10(17)16-9-3-7(13)6(12)2-8(9)14/h2-3,5,15H,4H2,1H3,(H,16,17)(H,18,19)/t5-/m1/s1
InChIKeyUHGSXMQXCOOLPP-RXMQYKEDSA-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

(2S,3S)-3-methyl-2-[[2-oxo-2-(2,4,5-trichloroanilino)ethyl]amino]pentanoic acid
CID 122099830
2-[[2-(4-bromo-2-chloroanilino)-2-oxoethyl]amino]propanoic acid
CID 43466879
(2S)-2-[[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]amino]propanoic acid
CID 83195208
(2S)-2-[[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]amino]propanoic acid
CID 83193996
N-methyl-2-[[2-oxo-2-(2,4,5-trichloroanilino)ethyl]amino]acetamide
CID 8771652
(2S)-2-[[2-(3-chloro-4-methylanilino)-2-oxoethyl]amino]propanoic acid
CID 83194812
(2S)-2-[[2-(2,4-dimethylanilino)-2-oxoethyl]amino]propanoic acid
CID 83194479
4-methyl-3-oxo-N-(2,4,5-trichlorophenyl)pentanamide
CID 121015861
2-[[2-(2,5-difluoroanilino)-2-oxoethyl]amino]propanoic acid
CID 43467290
2-[methyl-[2-oxo-2-(2,4,5-trichloroanilino)ethyl]amino]propanoic acid;hydrochloride
CID 119913466
2-(1-hydroxypropan-2-ylsulfanyl)-N-(2,4,5-trichlorophenyl)acetamide
CID 113244525
(2R)-2-[[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]propanoic acid
CID 83194221

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-oxo-2-(2,4,5-trichloroanilino)ethyl]amino]propanoic acid?
The IUPAC name of (2R)-2-[[2-oxo-2-(2,4,5-trichloroanilino)ethyl]amino]propanoic acid (CID 83194030) is (2R)-2-[[2-oxo-2-(2,4,5-trichloroanilino)ethyl]amino]propanoic acid.
What is the SMILES notation for (2R)-2-[[2-oxo-2-(2,4,5-trichloroanilino)ethyl]amino]propanoic acid?
The canonical SMILES for (2R)-2-[[2-oxo-2-(2,4,5-trichloroanilino)ethyl]amino]propanoic acid is C[C@@H](NCC(=O)Nc1cc(Cl)c(Cl)cc1Cl)C(=O)O.
What is the InChIKey of (2R)-2-[[2-oxo-2-(2,4,5-trichloroanilino)ethyl]amino]propanoic acid?
The InChIKey is UHGSXMQXCOOLPP-RXMQYKEDSA-N. The full InChI is InChI=1S/C11H11Cl3N2O3/c1-5(11(18)19)15-4-10(17)16-9-3-7(13)6(12)2-8(9)14/h2-3,5,15H,4H2,1H3,(H,16,17)(H,18,19)/t5-/m1/s1.
What are the key properties of (2R)-2-[[2-oxo-2-(2,4,5-trichloroanilino)ethyl]amino]propanoic acid?
(2R)-2-[[2-oxo-2-(2,4,5-trichloroanilino)ethyl]amino]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 (2R)-2-[[2-oxo-2-(2,4,5-trichloroanilino)ethyl]amino]propanoic acid is sourced from PubChem (CID 83194030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).