ethyl 4-methyl-3-propan-2-yl-2-[(2,4,6-trimethylphenyl)sulfanylamino]pentanoate

C20H33NO2S — CID 154953602

IUPACethyl 4-methyl-3-propan-2-yl-2-[(2,4,6-trimethylphenyl)sulfanylamino]pentanoate
SMILESCCOC(=O)C(NSc1c(C)cc(C)cc1C)C(C(C)C)C(C)C
InChIInChI=1S/C20H33NO2S/c1-9-23-20(22)18(17(12(2)3)13(4)5)21-24-19-15(7)10-14(6)11-16(19)8/h10-13,17-18,21H,9H2,1-8H3
InChIKeyBOGZIHWPICGSEB-UHFFFAOYSA-N
MW351.56 g/mol
LogP5.07
Rot. Bonds8

About ethyl 4-methyl-3-propan-2-yl-2-[(2,4,6-trimethylphenyl)sulfanylamino]pentanoate

ethyl 4-methyl-3-propan-2-yl-2-[(2,4,6-trimethylphenyl)sulfanylamino]pentanoate (PubChem CID 154953602) has the molecular formula C20H33NO2S and a molecular weight of 351.56 g/mol. Its IUPAC name is ethyl 4-methyl-3-propan-2-yl-2-[(2,4,6-trimethylphenyl)sulfanylamino]pentanoate.

Molecular Properties

Compound Nameethyl 4-methyl-3-propan-2-yl-2-[(2,4,6-trimethylphenyl)sulfanylamino]pentanoate
PubChem CID154953602
Molecular FormulaC20H33NO2S
Molecular Weight351.56 g/mol
Exact Mass351.22
IUPAC Nameethyl 4-methyl-3-propan-2-yl-2-[(2,4,6-trimethylphenyl)sulfanylamino]pentanoate
SMILESCCOC(=O)C(NSc1c(C)cc(C)cc1C)C(C(C)C)C(C)C
InChIInChI=1S/C20H33NO2S/c1-9-23-20(22)18(17(12(2)3)13(4)5)21-24-19-15(7)10-14(6)11-16(19)8/h10-13,17-18,21H,9H2,1-8H3
InChIKeyBOGZIHWPICGSEB-UHFFFAOYSA-N
XLogP5.07
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.56
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2,4,6-trimethylphenyl)sulfanylformate
CID 117035888
ethyl 2,2-bis(2,4,6-trimethylphenyl)acetate
CID 134847476
ethyl 3-methyl-2-(3-methylanilino)butanoate
CID 61318293
ethyl 2-(2,4-dimethylphenyl)-3-methylbutanoate
CID 55120967
ethyl 2-(2,4-dimethylphenyl)sulfanylbutanoate
CID 60730907
ethyl 3-(2,4-dimethylphenyl)-2-formamido-3-hydroxypropanoate
CID 66206133
diethyl 2,3-bis(propan-2-ylamino)butanedioate
CID 101067349
dimethyl 2-(2,4,6-trimethylphenyl)propanedioate
CID 2786932
ethyl 2-(3-fluoro-5-methylphenyl)-3-methylbutanoate
CID 79690318
ethyl N-(2,4,6-trimethylphenoxy)carbamate
CID 102307292
ethyl 2-(3-fluoro-5-methylanilino)-3-methylhexanoate
CID 79050057
ethyl 2-[(4-amino-2,6-dimethylphenyl)sulfonylamino]propanoate
CID 79588437

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-3-propan-2-yl-2-[(2,4,6-trimethylphenyl)sulfanylamino]pentanoate?
The IUPAC name of ethyl 4-methyl-3-propan-2-yl-2-[(2,4,6-trimethylphenyl)sulfanylamino]pentanoate (CID 154953602) is ethyl 4-methyl-3-propan-2-yl-2-[(2,4,6-trimethylphenyl)sulfanylamino]pentanoate.
What is the SMILES notation for ethyl 4-methyl-3-propan-2-yl-2-[(2,4,6-trimethylphenyl)sulfanylamino]pentanoate?
The canonical SMILES for ethyl 4-methyl-3-propan-2-yl-2-[(2,4,6-trimethylphenyl)sulfanylamino]pentanoate is CCOC(=O)C(NSc1c(C)cc(C)cc1C)C(C(C)C)C(C)C.
What is the InChIKey of ethyl 4-methyl-3-propan-2-yl-2-[(2,4,6-trimethylphenyl)sulfanylamino]pentanoate?
The InChIKey is BOGZIHWPICGSEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33NO2S/c1-9-23-20(22)18(17(12(2)3)13(4)5)21-24-19-15(7)10-14(6)11-16(19)8/h10-13,17-18,21H,9H2,1-8H3.
What are the key properties of ethyl 4-methyl-3-propan-2-yl-2-[(2,4,6-trimethylphenyl)sulfanylamino]pentanoate?
ethyl 4-methyl-3-propan-2-yl-2-[(2,4,6-trimethylphenyl)sulfanylamino]pentanoate has a molecular weight of 351.56 g/mol, XLogP of 5.07, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-3-propan-2-yl-2-[(2,4,6-trimethylphenyl)sulfanylamino]pentanoate is sourced from PubChem (CID 154953602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).