methyl 2-(2,3,6-trimethyl-N-(2-tetradecanoylsulfanylacetyl)anilino)propanoate

C29H47NO4S — CID 20553071

IUPACmethyl 2-(2,3,6-trimethyl-N-(2-tetradecanoylsulfanylacetyl)anilino)propanoate
SMILESCCCCCCCCCCCCCC(=O)SCC(=O)N(c1c(C)ccc(C)c1C)C(C)C(=O)OC
InChIInChI=1S/C29H47NO4S/c1-7-8-9-10-11-12-13-14-15-16-17-18-27(32)35-21-26(31)30(25(5)29(33)34-6)28-23(3)20-19-22(2)24(28)4/h19-20,25H,7-18,21H2,1-6H3
InChIKeyJLIRNFUWQWTVFF-UHFFFAOYSA-N
MW505.77 g/mol
LogP7.47
Rot. Bonds17

About methyl 2-(2,3,6-trimethyl-N-(2-tetradecanoylsulfanylacetyl)anilino)propanoate

methyl 2-(2,3,6-trimethyl-N-(2-tetradecanoylsulfanylacetyl)anilino)propanoate (PubChem CID 20553071) has the molecular formula C29H47NO4S and a molecular weight of 505.77 g/mol. Its IUPAC name is methyl 2-(2,3,6-trimethyl-N-(2-tetradecanoylsulfanylacetyl)anilino)propanoate.

Molecular Properties

Compound Namemethyl 2-(2,3,6-trimethyl-N-(2-tetradecanoylsulfanylacetyl)anilino)propanoate
PubChem CID20553071
Molecular FormulaC29H47NO4S
Molecular Weight505.77 g/mol
Exact Mass505.32
IUPAC Namemethyl 2-(2,3,6-trimethyl-N-(2-tetradecanoylsulfanylacetyl)anilino)propanoate
SMILESCCCCCCCCCCCCCC(=O)SCC(=O)N(c1c(C)ccc(C)c1C)C(C)C(=O)OC
InChIInChI=1S/C29H47NO4S/c1-7-8-9-10-11-12-13-14-15-16-17-18-27(32)35-21-26(31)30(25(5)29(33)34-6)28-23(3)20-19-22(2)24(28)4/h19-20,25H,7-18,21H2,1-6H3
InChIKeyJLIRNFUWQWTVFF-UHFFFAOYSA-N
XLogP7.47
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.77
LogP ≤ 57.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (2S)-2-(N-[2-(3,3-dimethylbutanoylsulfanyl)acetyl]-2,3,6-trimethylanilino)propanoate
CID 54009980
methyl 2-(3-chloro-N-[2-(2-methoxyacetyl)sulfanylacetyl]-2,6-dimethylanilino)propanoate
CID 20553162
methyl (2S)-2-(N-(2-acetylsulfanylacetyl)-3-bromo-2,6-dimethylanilino)propanoate
CID 54439318
methyl 2-(N-(2-acetylsulfanylacetyl)-2,6-dimethylanilino)propanoate
CID 12899215
methyl 2-(3-chloro-N-(2-heptanoylsulfanylacetyl)-2,6-dimethylanilino)acetate
CID 20553165
methyl 2-(3-bromo-2,6-dimethyl-N-(2-tetradecanoylsulfanylacetyl)anilino)acetate
CID 20553089
methyl 2-(3-chloro-N-[2-(cyclopentanecarbonylsulfanyl)acetyl]-2,6-dimethylanilino)propanoate
CID 20553132
(2S)-2-(3-bromo-N-[2-(2-methoxyacetyl)sulfanylacetyl]-2,6-dimethylanilino)propanoic acid
CID 88786746
2-(3-chloro-N-(2-hexadecanoylsulfanylacetyl)-2,6-dimethylanilino)acetic acid
CID 88767675
methyl 2-[N-(3-chloropropanoyl)-2,6-dimethylanilino]propanoate
CID 21434150
methyl (2S)-2-(N-(2-methoxyacetyl)-2,6-dimethylanilino)propanoate;methyl 2-(N-(2-methoxyacetyl)-2,6-dimethylanilino)propanoate
CID 67568315
methyl 2-(N-(2-ethoxyacetyl)-2,6-dimethyl-3-nitroanilino)propanoate
CID 14157298

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,3,6-trimethyl-N-(2-tetradecanoylsulfanylacetyl)anilino)propanoate?
The IUPAC name of methyl 2-(2,3,6-trimethyl-N-(2-tetradecanoylsulfanylacetyl)anilino)propanoate (CID 20553071) is methyl 2-(2,3,6-trimethyl-N-(2-tetradecanoylsulfanylacetyl)anilino)propanoate.
What is the SMILES notation for methyl 2-(2,3,6-trimethyl-N-(2-tetradecanoylsulfanylacetyl)anilino)propanoate?
The canonical SMILES for methyl 2-(2,3,6-trimethyl-N-(2-tetradecanoylsulfanylacetyl)anilino)propanoate is CCCCCCCCCCCCCC(=O)SCC(=O)N(c1c(C)ccc(C)c1C)C(C)C(=O)OC.
What is the InChIKey of methyl 2-(2,3,6-trimethyl-N-(2-tetradecanoylsulfanylacetyl)anilino)propanoate?
The InChIKey is JLIRNFUWQWTVFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H47NO4S/c1-7-8-9-10-11-12-13-14-15-16-17-18-27(32)35-21-26(31)30(25(5)29(33)34-6)28-23(3)20-19-22(2)24(28)4/h19-20,25H,7-18,21H2,1-6H3.
What are the key properties of methyl 2-(2,3,6-trimethyl-N-(2-tetradecanoylsulfanylacetyl)anilino)propanoate?
methyl 2-(2,3,6-trimethyl-N-(2-tetradecanoylsulfanylacetyl)anilino)propanoate has a molecular weight of 505.77 g/mol, XLogP of 7.47, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,3,6-trimethyl-N-(2-tetradecanoylsulfanylacetyl)anilino)propanoate is sourced from PubChem (CID 20553071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).