3-methyl-2-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]pentanamide

C16H24N2O2S — CID 86976228

IUPAC3-methyl-2-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]pentanamide
SMILESCCC(C)C(NC(=O)CSCc1cccc(C)c1)C(N)=O
InChIInChI=1S/C16H24N2O2S/c1-4-12(3)15(16(17)20)18-14(19)10-21-9-13-7-5-6-11(2)8-13/h5-8,12,15H,4,9-10H2,1-3H3,(H2,17,20)(H,18,19)
InChIKeyBUTXCFJZVSRDLD-UHFFFAOYSA-N
MW308.45 g/mol
LogP2.24
Rot. Bonds8

About 3-methyl-2-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]pentanamide

3-methyl-2-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]pentanamide (PubChem CID 86976228) has the molecular formula C16H24N2O2S and a molecular weight of 308.45 g/mol. Its IUPAC name is 3-methyl-2-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]pentanamide.

Molecular Properties

Compound Name3-methyl-2-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]pentanamide
PubChem CID86976228
Molecular FormulaC16H24N2O2S
Molecular Weight308.45 g/mol
Exact Mass308.16
IUPAC Name3-methyl-2-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]pentanamide
SMILESCCC(C)C(NC(=O)CSCc1cccc(C)c1)C(N)=O
InChIInChI=1S/C16H24N2O2S/c1-4-12(3)15(16(17)20)18-14(19)10-21-9-13-7-5-6-11(2)8-13/h5-8,12,15H,4,9-10H2,1-3H3,(H2,17,20)(H,18,19)
InChIKeyBUTXCFJZVSRDLD-UHFFFAOYSA-N
XLogP2.24
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-2-[[2-(pyridin-4-ylmethylsulfanyl)acetyl]amino]pentanamide
CID 87044822
N-(3-methylbutan-2-yl)-2-[(3-methylphenyl)methylsulfanyl]acetamide
CID 78786783
N-[1-(3-methoxy-4-propoxyphenyl)ethyl]-2-[(3-methylphenyl)methylsulfanyl]acetamide
CID 55747871
2-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]hexanoic acid
CID 43387082
N-[1-(3,4-dimethylphenyl)ethyl]-2-[(3-methylphenyl)methylsulfanyl]acetamide
CID 132651277
N-(2-hydroxy-1-phenylethyl)-2-[(3-methylphenyl)methylsulfanyl]acetamide
CID 110931174
(2S,3S)-3-methyl-2-[[2-(3-methylphenyl)acetyl]amino]pentanoic acid
CID 55067991
2-[(3-methylphenyl)methylsulfanyl]-N-(3-methyl-2-propan-2-ylbutyl)acetamide
CID 102914560
2-[(3-methylphenyl)methylsulfanyl]-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]acetamide
CID 103722961
methyl 3-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanoate
CID 71944020
N-[(1S)-1-(1-adamantyl)ethyl]-2-[(3-methylphenyl)methylsulfanyl]acetamide
CID 7929243
N-[(1R)-1-(1-adamantyl)ethyl]-2-[(3-methylphenyl)methylsulfanyl]acetamide
CID 7929244

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]pentanamide?
The IUPAC name of 3-methyl-2-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]pentanamide (CID 86976228) is 3-methyl-2-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]pentanamide.
What is the SMILES notation for 3-methyl-2-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]pentanamide?
The canonical SMILES for 3-methyl-2-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]pentanamide is CCC(C)C(NC(=O)CSCc1cccc(C)c1)C(N)=O.
What is the InChIKey of 3-methyl-2-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]pentanamide?
The InChIKey is BUTXCFJZVSRDLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2S/c1-4-12(3)15(16(17)20)18-14(19)10-21-9-13-7-5-6-11(2)8-13/h5-8,12,15H,4,9-10H2,1-3H3,(H2,17,20)(H,18,19).
What are the key properties of 3-methyl-2-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]pentanamide?
3-methyl-2-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]pentanamide has a molecular weight of 308.45 g/mol, XLogP of 2.24, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]pentanamide is sourced from PubChem (CID 86976228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).