2-(3-chloro-N-[2-(2-ethylhexanoylsulfanyl)acetyl]-2,6-dimethylanilino)acetic acid

C20H28ClNO4S — CID 88757069

IUPAC2-(3-chloro-N-[2-(2-ethylhexanoylsulfanyl)acetyl]-2,6-dimethylanilino)acetic acid
SMILESCCCCC(CC)C(=O)SCC(=O)N(CC(=O)O)c1c(C)ccc(Cl)c1C
InChIInChI=1S/C20H28ClNO4S/c1-5-7-8-15(6-2)20(26)27-12-17(23)22(11-18(24)25)19-13(3)9-10-16(21)14(19)4/h9-10,15H,5-8,11-12H2,1-4H3,(H,24,25)
InChIKeyUMGBRTKLWUYCJX-UHFFFAOYSA-N
MW413.97 g/mol
LogP4.85
Rot. Bonds10

About 2-(3-chloro-N-[2-(2-ethylhexanoylsulfanyl)acetyl]-2,6-dimethylanilino)acetic acid

2-(3-chloro-N-[2-(2-ethylhexanoylsulfanyl)acetyl]-2,6-dimethylanilino)acetic acid (PubChem CID 88757069) has the molecular formula C20H28ClNO4S and a molecular weight of 413.97 g/mol. Its IUPAC name is 2-(3-chloro-N-[2-(2-ethylhexanoylsulfanyl)acetyl]-2,6-dimethylanilino)acetic acid.

Molecular Properties

Compound Name2-(3-chloro-N-[2-(2-ethylhexanoylsulfanyl)acetyl]-2,6-dimethylanilino)acetic acid
PubChem CID88757069
Molecular FormulaC20H28ClNO4S
Molecular Weight413.97 g/mol
Exact Mass413.14
IUPAC Name2-(3-chloro-N-[2-(2-ethylhexanoylsulfanyl)acetyl]-2,6-dimethylanilino)acetic acid
SMILESCCCCC(CC)C(=O)SCC(=O)N(CC(=O)O)c1c(C)ccc(Cl)c1C
InChIInChI=1S/C20H28ClNO4S/c1-5-7-8-15(6-2)20(26)27-12-17(23)22(11-18(24)25)19-13(3)9-10-16(21)14(19)4/h9-10,15H,5-8,11-12H2,1-4H3,(H,24,25)
InChIKeyUMGBRTKLWUYCJX-UHFFFAOYSA-N
XLogP4.85
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.97
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(3-chloro-N-[2-(2-ethylhexanoylsulfanyl)acetyl]-2,6-dimethylanilino)acetic acid with MolForge

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Related Compounds

methyl 2-(3-chloro-N-[2-(2-ethylhexanoylsulfanyl)acetyl]-2,6-dimethylanilino)acetate
CID 20553116
2-(3-chloro-N-(2-hexadecanoylsulfanylacetyl)-2,6-dimethylanilino)acetic acid
CID 88767675
methyl 2-(3-chloro-N-(2-heptanoylsulfanylacetyl)-2,6-dimethylanilino)acetate
CID 20553165
2-(3-bromo-2,6-dimethyl-N-(2-pentanoylsulfanylacetyl)anilino)acetic acid
CID 88755987
2-(3-bromo-2,6-dimethyl-N-[2-(3-methylbut-2-enoylsulfanyl)acetyl]anilino)acetic acid
CID 88755452
1-(2-chlorophenyl)-2-ethylhexan-1-one
CID 114963301
methyl 2-(3-chloro-N-[2-(2-methoxyacetyl)sulfanylacetyl]-2,6-dimethylanilino)propanoate
CID 20553162
1-(2,3-dichlorophenyl)-2-ethylhexan-1-one
CID 114970417
2-chloroacetic acid;2-ethylhexanoic acid;nickel
CID 174381559
2-ethylhexanoic acid;toluene
CID 67379128
carbonic acid;ethyl 2-ethylhexanoate
CID 175024500
1-(5-chloro-3-methyl-1-benzothiophen-2-yl)-2-ethylhexan-1-one
CID 146010826

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-N-[2-(2-ethylhexanoylsulfanyl)acetyl]-2,6-dimethylanilino)acetic acid?
The IUPAC name of 2-(3-chloro-N-[2-(2-ethylhexanoylsulfanyl)acetyl]-2,6-dimethylanilino)acetic acid (CID 88757069) is 2-(3-chloro-N-[2-(2-ethylhexanoylsulfanyl)acetyl]-2,6-dimethylanilino)acetic acid.
What is the SMILES notation for 2-(3-chloro-N-[2-(2-ethylhexanoylsulfanyl)acetyl]-2,6-dimethylanilino)acetic acid?
The canonical SMILES for 2-(3-chloro-N-[2-(2-ethylhexanoylsulfanyl)acetyl]-2,6-dimethylanilino)acetic acid is CCCCC(CC)C(=O)SCC(=O)N(CC(=O)O)c1c(C)ccc(Cl)c1C.
What is the InChIKey of 2-(3-chloro-N-[2-(2-ethylhexanoylsulfanyl)acetyl]-2,6-dimethylanilino)acetic acid?
The InChIKey is UMGBRTKLWUYCJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28ClNO4S/c1-5-7-8-15(6-2)20(26)27-12-17(23)22(11-18(24)25)19-13(3)9-10-16(21)14(19)4/h9-10,15H,5-8,11-12H2,1-4H3,(H,24,25).
What are the key properties of 2-(3-chloro-N-[2-(2-ethylhexanoylsulfanyl)acetyl]-2,6-dimethylanilino)acetic acid?
2-(3-chloro-N-[2-(2-ethylhexanoylsulfanyl)acetyl]-2,6-dimethylanilino)acetic acid has a molecular weight of 413.97 g/mol, XLogP of 4.85, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-N-[2-(2-ethylhexanoylsulfanyl)acetyl]-2,6-dimethylanilino)acetic acid is sourced from PubChem (CID 88757069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).