3-methyl-N-[2-[3-(2-methylpropylsulfanyl)propanoylamino]ethyl]butanamide

C14H28N2O2S — CID 166977554

IUPAC3-methyl-N-[2-[3-(2-methylpropylsulfanyl)propanoylamino]ethyl]butanamide
SMILESCC(C)CSCCC(=O)NCCNC(=O)CC(C)C
InChIInChI=1S/C14H28N2O2S/c1-11(2)9-14(18)16-7-6-15-13(17)5-8-19-10-12(3)4/h11-12H,5-10H2,1-4H3,(H,15,17)(H,16,18)
InChIKeyRKMBLYUCCOZONM-UHFFFAOYSA-N
MW288.46 g/mol
LogP2.04
Rot. Bonds10

About 3-methyl-N-[2-[3-(2-methylpropylsulfanyl)propanoylamino]ethyl]butanamide

3-methyl-N-[2-[3-(2-methylpropylsulfanyl)propanoylamino]ethyl]butanamide (PubChem CID 166977554) has the molecular formula C14H28N2O2S and a molecular weight of 288.46 g/mol. Its IUPAC name is 3-methyl-N-[2-[3-(2-methylpropylsulfanyl)propanoylamino]ethyl]butanamide.

Molecular Properties

Compound Name3-methyl-N-[2-[3-(2-methylpropylsulfanyl)propanoylamino]ethyl]butanamide
PubChem CID166977554
Molecular FormulaC14H28N2O2S
Molecular Weight288.46 g/mol
Exact Mass288.19
IUPAC Name3-methyl-N-[2-[3-(2-methylpropylsulfanyl)propanoylamino]ethyl]butanamide
SMILESCC(C)CSCCC(=O)NCCNC(=O)CC(C)C
InChIInChI=1S/C14H28N2O2S/c1-11(2)9-14(18)16-7-6-15-13(17)5-8-19-10-12(3)4/h11-12H,5-10H2,1-4H3,(H,15,17)(H,16,18)
InChIKeyRKMBLYUCCOZONM-UHFFFAOYSA-N
XLogP2.04
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.46
LogP ≤ 52.04
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-[2-[3-(2,2-dimethylpropylsulfanyl)propanoylamino]ethyl]-3-methylbutanamide
CID 135139796
(4S)-5-[2-(3-methylbutanoylamino)ethylamino]-4-[3-(2-methylpropylsulfanyl)propanoylamino]-5-oxopentanoic acid
CID 145216074
N-[2-(butanoylamino)ethyl]-3-methylbutanamide
CID 108570913
N-[2-(3-methylbutanoylamino)ethyl]dodecanamide
CID 90261922
4,4-dimethyl-N-[2-(3-methylbutanoylamino)ethyl]pentanamide
CID 135196463
N-[2-(3-methoxypropanoylamino)ethyl]-3-methylbutanamide
CID 108538534
3-methyl-N-[6-(3-methylbutanoylamino)hexyl]butanamide
CID 3609868
N-[2-(2-methylpropylsulfanyl)ethyl]acetamide
CID 146329372
3-methyl-N-(4-methyl-3-oxopentyl)butanamide
CID 153392843
3-methyl-N-(10-oxoundecyl)butanamide
CID 167541538
N-[2-[(2-methoxyacetyl)amino]ethyl]-3-methylbutanamide
CID 108538544
2-[3-(2-methylpropylsulfanyl)propanoylamino]butanoic acid
CID 115909884

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[2-[3-(2-methylpropylsulfanyl)propanoylamino]ethyl]butanamide?
The IUPAC name of 3-methyl-N-[2-[3-(2-methylpropylsulfanyl)propanoylamino]ethyl]butanamide (CID 166977554) is 3-methyl-N-[2-[3-(2-methylpropylsulfanyl)propanoylamino]ethyl]butanamide.
What is the SMILES notation for 3-methyl-N-[2-[3-(2-methylpropylsulfanyl)propanoylamino]ethyl]butanamide?
The canonical SMILES for 3-methyl-N-[2-[3-(2-methylpropylsulfanyl)propanoylamino]ethyl]butanamide is CC(C)CSCCC(=O)NCCNC(=O)CC(C)C.
What is the InChIKey of 3-methyl-N-[2-[3-(2-methylpropylsulfanyl)propanoylamino]ethyl]butanamide?
The InChIKey is RKMBLYUCCOZONM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2O2S/c1-11(2)9-14(18)16-7-6-15-13(17)5-8-19-10-12(3)4/h11-12H,5-10H2,1-4H3,(H,15,17)(H,16,18).
What are the key properties of 3-methyl-N-[2-[3-(2-methylpropylsulfanyl)propanoylamino]ethyl]butanamide?
3-methyl-N-[2-[3-(2-methylpropylsulfanyl)propanoylamino]ethyl]butanamide has a molecular weight of 288.46 g/mol, XLogP of 2.04, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[2-[3-(2-methylpropylsulfanyl)propanoylamino]ethyl]butanamide is sourced from PubChem (CID 166977554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).