ethyl 2-(2-ethyl-6-methyl-N-(2-propan-2-ylsulfanylacetyl)anilino)propanoate

C19H29NO3S — CID 70505326

IUPACethyl 2-(2-ethyl-6-methyl-N-(2-propan-2-ylsulfanylacetyl)anilino)propanoate
SMILESCCOC(=O)C(C)N(C(=O)CSC(C)C)c1c(C)cccc1CC
InChIInChI=1S/C19H29NO3S/c1-7-16-11-9-10-14(5)18(16)20(15(6)19(22)23-8-2)17(21)12-24-13(3)4/h9-11,13,15H,7-8,12H2,1-6H3
InChIKeyMWZJAZNZFQXCHB-UHFFFAOYSA-N
MW351.51 g/mol
LogP3.98
Rot. Bonds8

About ethyl 2-(2-ethyl-6-methyl-N-(2-propan-2-ylsulfanylacetyl)anilino)propanoate

ethyl 2-(2-ethyl-6-methyl-N-(2-propan-2-ylsulfanylacetyl)anilino)propanoate (PubChem CID 70505326) has the molecular formula C19H29NO3S and a molecular weight of 351.51 g/mol. Its IUPAC name is ethyl 2-(2-ethyl-6-methyl-N-(2-propan-2-ylsulfanylacetyl)anilino)propanoate.

Molecular Properties

Compound Nameethyl 2-(2-ethyl-6-methyl-N-(2-propan-2-ylsulfanylacetyl)anilino)propanoate
PubChem CID70505326
Molecular FormulaC19H29NO3S
Molecular Weight351.51 g/mol
Exact Mass351.19
IUPAC Nameethyl 2-(2-ethyl-6-methyl-N-(2-propan-2-ylsulfanylacetyl)anilino)propanoate
SMILESCCOC(=O)C(C)N(C(=O)CSC(C)C)c1c(C)cccc1CC
InChIInChI=1S/C19H29NO3S/c1-7-16-11-9-10-14(5)18(16)20(15(6)19(22)23-8-2)17(21)12-24-13(3)4/h9-11,13,15H,7-8,12H2,1-6H3
InChIKeyMWZJAZNZFQXCHB-UHFFFAOYSA-N
XLogP3.98
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.51
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(2-ethyl-6-methyl-N-(2-phenylacetyl)anilino)propanoate
CID 71156862
methyl 2-(N-(2-acetylsulfanylacetyl)-2,6-dimethylanilino)propanoate
CID 12899215
N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide
CID 11831821
methyl (2S)-2-(N-(2-methoxyacetyl)-2,6-dimethylanilino)propanoate;methyl 2-(N-(2-methoxyacetyl)-2,6-dimethylanilino)propanoate
CID 67568315
methyl (2R)-2-(N-(2-chloroacetyl)-2,6-dimethylanilino)propanoate
CID 169090005
(2S)-2-(N-(2-acetylsulfanylacetyl)-2,6-dimethylanilino)propanoic acid
CID 54420795
2-[N-(1-ethoxyethyl)-2-ethyl-6-methylanilino]-2-oxoethanesulfonic acid
CID 102092432
N,2-dichloro-N-(2-ethyl-6-methylphenyl)propanamide
CID 90701273
ethyl 2-(N-[2-(1,1-dioxothiolan-3-yl)acetyl]-2,6-dimethylanilino)propanoate
CID 171977536
methyl 2-[N-(3-chloropropanoyl)-2,6-dimethylanilino]propanoate
CID 21434150
methyl 2-(2,3,6-trimethyl-N-(2-tetradecanoylsulfanylacetyl)anilino)propanoate
CID 20553071
3-(2-ethyl-6-methyl-N-pentanoylanilino)-2-methylpropanoic acid
CID 82320927

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-ethyl-6-methyl-N-(2-propan-2-ylsulfanylacetyl)anilino)propanoate?
The IUPAC name of ethyl 2-(2-ethyl-6-methyl-N-(2-propan-2-ylsulfanylacetyl)anilino)propanoate (CID 70505326) is ethyl 2-(2-ethyl-6-methyl-N-(2-propan-2-ylsulfanylacetyl)anilino)propanoate.
What is the SMILES notation for ethyl 2-(2-ethyl-6-methyl-N-(2-propan-2-ylsulfanylacetyl)anilino)propanoate?
The canonical SMILES for ethyl 2-(2-ethyl-6-methyl-N-(2-propan-2-ylsulfanylacetyl)anilino)propanoate is CCOC(=O)C(C)N(C(=O)CSC(C)C)c1c(C)cccc1CC.
What is the InChIKey of ethyl 2-(2-ethyl-6-methyl-N-(2-propan-2-ylsulfanylacetyl)anilino)propanoate?
The InChIKey is MWZJAZNZFQXCHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO3S/c1-7-16-11-9-10-14(5)18(16)20(15(6)19(22)23-8-2)17(21)12-24-13(3)4/h9-11,13,15H,7-8,12H2,1-6H3.
What are the key properties of ethyl 2-(2-ethyl-6-methyl-N-(2-propan-2-ylsulfanylacetyl)anilino)propanoate?
ethyl 2-(2-ethyl-6-methyl-N-(2-propan-2-ylsulfanylacetyl)anilino)propanoate has a molecular weight of 351.51 g/mol, XLogP of 3.98, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-ethyl-6-methyl-N-(2-propan-2-ylsulfanylacetyl)anilino)propanoate is sourced from PubChem (CID 70505326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).