2-(3-chloro-N-(2-hexadecanoylsulfanylacetyl)-2,6-dimethylanilino)acetic acid

C28H44ClNO4S — CID 88767675

IUPAC2-(3-chloro-N-(2-hexadecanoylsulfanylacetyl)-2,6-dimethylanilino)acetic acid
SMILESCCCCCCCCCCCCCCCC(=O)SCC(=O)N(CC(=O)O)c1c(C)ccc(Cl)c1C
InChIInChI=1S/C28H44ClNO4S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(34)35-21-25(31)30(20-26(32)33)28-22(2)18-19-24(29)23(28)3/h18-19H,4-17,20-21H2,1-3H3,(H,32,33)
InChIKeyWGWKGULAOWYANO-UHFFFAOYSA-N
MW526.18 g/mol
LogP8.12
Rot. Bonds19

About 2-(3-chloro-N-(2-hexadecanoylsulfanylacetyl)-2,6-dimethylanilino)acetic acid

2-(3-chloro-N-(2-hexadecanoylsulfanylacetyl)-2,6-dimethylanilino)acetic acid (PubChem CID 88767675) has the molecular formula C28H44ClNO4S and a molecular weight of 526.18 g/mol. Its IUPAC name is 2-(3-chloro-N-(2-hexadecanoylsulfanylacetyl)-2,6-dimethylanilino)acetic acid.

Molecular Properties

Compound Name2-(3-chloro-N-(2-hexadecanoylsulfanylacetyl)-2,6-dimethylanilino)acetic acid
PubChem CID88767675
Molecular FormulaC28H44ClNO4S
Molecular Weight526.18 g/mol
Exact Mass525.27
IUPAC Name2-(3-chloro-N-(2-hexadecanoylsulfanylacetyl)-2,6-dimethylanilino)acetic acid
SMILESCCCCCCCCCCCCCCCC(=O)SCC(=O)N(CC(=O)O)c1c(C)ccc(Cl)c1C
InChIInChI=1S/C28H44ClNO4S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(34)35-21-25(31)30(20-26(32)33)28-22(2)18-19-24(29)23(28)3/h18-19H,4-17,20-21H2,1-3H3,(H,32,33)
InChIKeyWGWKGULAOWYANO-UHFFFAOYSA-N
XLogP8.12
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.18
LogP ≤ 58.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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-chloro-N-[2-(2-ethylhexanoylsulfanyl)acetyl]-2,6-dimethylanilino)acetic acid
CID 88757069
methyl 2-(3-bromo-2,6-dimethyl-N-(2-tetradecanoylsulfanylacetyl)anilino)acetate
CID 20553089
2-(3-bromo-2,6-dimethyl-N-[2-(3-methylbut-2-enoylsulfanyl)acetyl]anilino)acetic acid
CID 88755452
methyl 2-(2,3,6-trimethyl-N-(2-tetradecanoylsulfanylacetyl)anilino)propanoate
CID 20553071
2-(4-chloro-N-octanoylanilino)acetic acid
CID 60826659
2-(N-heptanoyl-4-hydroxyanilino)acetic acid
CID 60832829
2-[carboxymethyl(octadecanoyl)amino]acetic acid
CID 13060866
azane;2-[carboxymethyl(dodecanoyl)amino]acetic acid
CID 173442043
2-[ethyl(pentadecanoyl)amino]acetic acid
CID 139609701
2-[ethyl(hexadecanoyl)amino]acetic acid
CID 86170642

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-N-(2-hexadecanoylsulfanylacetyl)-2,6-dimethylanilino)acetic acid?
The IUPAC name of 2-(3-chloro-N-(2-hexadecanoylsulfanylacetyl)-2,6-dimethylanilino)acetic acid (CID 88767675) is 2-(3-chloro-N-(2-hexadecanoylsulfanylacetyl)-2,6-dimethylanilino)acetic acid.
What is the SMILES notation for 2-(3-chloro-N-(2-hexadecanoylsulfanylacetyl)-2,6-dimethylanilino)acetic acid?
The canonical SMILES for 2-(3-chloro-N-(2-hexadecanoylsulfanylacetyl)-2,6-dimethylanilino)acetic acid is CCCCCCCCCCCCCCCC(=O)SCC(=O)N(CC(=O)O)c1c(C)ccc(Cl)c1C.
What is the InChIKey of 2-(3-chloro-N-(2-hexadecanoylsulfanylacetyl)-2,6-dimethylanilino)acetic acid?
The InChIKey is WGWKGULAOWYANO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44ClNO4S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(34)35-21-25(31)30(20-26(32)33)28-22(2)18-19-24(29)23(28)3/h18-19H,4-17,20-21H2,1-3H3,(H,32,33).
What are the key properties of 2-(3-chloro-N-(2-hexadecanoylsulfanylacetyl)-2,6-dimethylanilino)acetic acid?
2-(3-chloro-N-(2-hexadecanoylsulfanylacetyl)-2,6-dimethylanilino)acetic acid has a molecular weight of 526.18 g/mol, XLogP of 8.12, 19 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-hexadecanoylsulfanylacetyl)-2,6-dimethylanilino)acetic acid is sourced from PubChem (CID 88767675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).