N-[2-[3-(2,2-dimethylpropylsulfanyl)propanoylamino]ethyl]-3-methylbutanamide

C15H30N2O2S — CID 135139796

IUPACN-[2-[3-(2,2-dimethylpropylsulfanyl)propanoylamino]ethyl]-3-methylbutanamide
SMILESCC(C)CC(=O)NCCNC(=O)CCSCC(C)(C)C
InChIInChI=1S/C15H30N2O2S/c1-12(2)10-14(19)17-8-7-16-13(18)6-9-20-11-15(3,4)5/h12H,6-11H2,1-5H3,(H,16,18)(H,17,19)
InChIKeyZCRPITNNGSCTKR-UHFFFAOYSA-N
MW302.48 g/mol
LogP2.43
Rot. Bonds9

About N-[2-[3-(2,2-dimethylpropylsulfanyl)propanoylamino]ethyl]-3-methylbutanamide

N-[2-[3-(2,2-dimethylpropylsulfanyl)propanoylamino]ethyl]-3-methylbutanamide (PubChem CID 135139796) has the molecular formula C15H30N2O2S and a molecular weight of 302.48 g/mol. Its IUPAC name is N-[2-[3-(2,2-dimethylpropylsulfanyl)propanoylamino]ethyl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[2-[3-(2,2-dimethylpropylsulfanyl)propanoylamino]ethyl]-3-methylbutanamide
PubChem CID135139796
Molecular FormulaC15H30N2O2S
Molecular Weight302.48 g/mol
Exact Mass302.20
IUPAC NameN-[2-[3-(2,2-dimethylpropylsulfanyl)propanoylamino]ethyl]-3-methylbutanamide
SMILESCC(C)CC(=O)NCCNC(=O)CCSCC(C)(C)C
InChIInChI=1S/C15H30N2O2S/c1-12(2)10-14(19)17-8-7-16-13(18)6-9-20-11-15(3,4)5/h12H,6-11H2,1-5H3,(H,16,18)(H,17,19)
InChIKeyZCRPITNNGSCTKR-UHFFFAOYSA-N
XLogP2.43
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.48
LogP ≤ 52.43
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

3-methyl-N-[2-[3-(2-methylpropylsulfanyl)propanoylamino]ethyl]butanamide
CID 166977554
N-[2-(3,3-dimethylbutylamino)ethyl]-3-(2,2-dimethylpropylsulfanyl)propanamide
CID 139446931
4,4-dimethyl-N-[2-(3-methylbutanoylamino)ethyl]pentanamide
CID 135196463
N-[2-[2-[3-(2,2-dimethylpropylsulfanyl)propanoylamino]ethoxy]ethyl]-4,4-dimethylpentanamide
CID 134167212
N-[2-(butanoylamino)ethyl]-3-methylbutanamide
CID 108570913
N-(5,5-dimethyl-3-oxohexyl)-3-methylbutanamide
CID 158833418
N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-(2,2-dimethylpropylsulfanyl)propanamide;methane
CID 159538287
N-[2-[2-[3-(2,2-dimethylpropylsulfanyl)propanoylamino]ethoxy]ethyl]-7,7-dimethyloctanamide
CID 135193572
N-[2-(3-methoxypropanoylamino)ethyl]-3-methylbutanamide
CID 108538534
N-[2-(3-methylbutanoylamino)ethyl]dodecanamide
CID 90261922
3-methyl-N-[2-[2-[2-(3-methylbutanoylamino)ethylsulfanyl]cyclohexyl]sulfanylethyl]butanamide
CID 126736007
(4S)-5-[2-(3-methylbutanoylamino)ethylamino]-4-[3-(2-methylpropylsulfanyl)propanoylamino]-5-oxopentanoic acid
CID 145216074

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(2,2-dimethylpropylsulfanyl)propanoylamino]ethyl]-3-methylbutanamide?
The IUPAC name of N-[2-[3-(2,2-dimethylpropylsulfanyl)propanoylamino]ethyl]-3-methylbutanamide (CID 135139796) is N-[2-[3-(2,2-dimethylpropylsulfanyl)propanoylamino]ethyl]-3-methylbutanamide.
What is the SMILES notation for N-[2-[3-(2,2-dimethylpropylsulfanyl)propanoylamino]ethyl]-3-methylbutanamide?
The canonical SMILES for N-[2-[3-(2,2-dimethylpropylsulfanyl)propanoylamino]ethyl]-3-methylbutanamide is CC(C)CC(=O)NCCNC(=O)CCSCC(C)(C)C.
What is the InChIKey of N-[2-[3-(2,2-dimethylpropylsulfanyl)propanoylamino]ethyl]-3-methylbutanamide?
The InChIKey is ZCRPITNNGSCTKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N2O2S/c1-12(2)10-14(19)17-8-7-16-13(18)6-9-20-11-15(3,4)5/h12H,6-11H2,1-5H3,(H,16,18)(H,17,19).
What are the key properties of N-[2-[3-(2,2-dimethylpropylsulfanyl)propanoylamino]ethyl]-3-methylbutanamide?
N-[2-[3-(2,2-dimethylpropylsulfanyl)propanoylamino]ethyl]-3-methylbutanamide has a molecular weight of 302.48 g/mol, XLogP of 2.43, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(2,2-dimethylpropylsulfanyl)propanoylamino]ethyl]-3-methylbutanamide is sourced from PubChem (CID 135139796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).