3-methyl-2-(3-methylbutanoylamino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]butanamide

C20H32N2O2S — CID 55826358

IUPAC3-methyl-2-(3-methylbutanoylamino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]butanamide
SMILESCc1ccc(CSCCNC(=O)C(NC(=O)CC(C)C)C(C)C)cc1
InChIInChI=1S/C20H32N2O2S/c1-14(2)12-18(23)22-19(15(3)4)20(24)21-10-11-25-13-17-8-6-16(5)7-9-17/h6-9,14-15,19H,10-13H2,1-5H3,(H,21,24)(H,22,23)
InChIKeyPIWJLPVPFJXUBU-UHFFFAOYSA-N
MW364.56 g/mol
LogP3.53
Rot. Bonds10

About 3-methyl-2-(3-methylbutanoylamino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]butanamide

3-methyl-2-(3-methylbutanoylamino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]butanamide (PubChem CID 55826358) has the molecular formula C20H32N2O2S and a molecular weight of 364.56 g/mol. Its IUPAC name is 3-methyl-2-(3-methylbutanoylamino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]butanamide.

Molecular Properties

Compound Name3-methyl-2-(3-methylbutanoylamino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]butanamide
PubChem CID55826358
Molecular FormulaC20H32N2O2S
Molecular Weight364.56 g/mol
Exact Mass364.22
IUPAC Name3-methyl-2-(3-methylbutanoylamino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]butanamide
SMILESCc1ccc(CSCCNC(=O)C(NC(=O)CC(C)C)C(C)C)cc1
InChIInChI=1S/C20H32N2O2S/c1-14(2)12-18(23)22-19(15(3)4)20(24)21-10-11-25-13-17-8-6-16(5)7-9-17/h6-9,14-15,19H,10-13H2,1-5H3,(H,21,24)(H,22,23)
InChIKeyPIWJLPVPFJXUBU-UHFFFAOYSA-N
XLogP3.53
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.56
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S)-1-(2-benzylsulfanylethylamino)-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide
CID 24548221
N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(4-methylphenyl)acetamide
CID 38016538
2-amino-3-methoxy-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]propanamide;hydrochloride
CID 120983892
N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]cyclopropanecarboxamide
CID 78804949
3-methyl-N-[2-(methylamino)ethyl]-2-(3-methylbutanoylamino)butanamide;hydrochloride
CID 119504149
2-(4-tert-butylphenoxy)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]propanamide
CID 21367134
N-[2-(4-butoxyphenyl)ethyl]-3-methyl-2-(3-methylbutanoylamino)butanamide
CID 55868555
N-[2-(2-bromophenyl)ethyl]-3-methyl-2-(3-methylbutanoylamino)butanamide
CID 49003014
3-(4-chlorophenyl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]propanamide
CID 100588605
(2R)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-(N-methylsulfonylanilino)propanamide
CID 7297206
(2S)-2-(1-methylidene-3-oxoisoindol-2-yl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]propanamide
CID 25487819
N-[(2R)-butan-2-yl]-2-[(4-methylphenyl)methylsulfanyl]acetamide
CID 40613910

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(3-methylbutanoylamino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]butanamide?
The IUPAC name of 3-methyl-2-(3-methylbutanoylamino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]butanamide (CID 55826358) is 3-methyl-2-(3-methylbutanoylamino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]butanamide.
What is the SMILES notation for 3-methyl-2-(3-methylbutanoylamino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]butanamide?
The canonical SMILES for 3-methyl-2-(3-methylbutanoylamino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]butanamide is Cc1ccc(CSCCNC(=O)C(NC(=O)CC(C)C)C(C)C)cc1.
What is the InChIKey of 3-methyl-2-(3-methylbutanoylamino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]butanamide?
The InChIKey is PIWJLPVPFJXUBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2O2S/c1-14(2)12-18(23)22-19(15(3)4)20(24)21-10-11-25-13-17-8-6-16(5)7-9-17/h6-9,14-15,19H,10-13H2,1-5H3,(H,21,24)(H,22,23).
What are the key properties of 3-methyl-2-(3-methylbutanoylamino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]butanamide?
3-methyl-2-(3-methylbutanoylamino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]butanamide has a molecular weight of 364.56 g/mol, XLogP of 3.53, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(3-methylbutanoylamino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]butanamide is sourced from PubChem (CID 55826358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).