N-(3-methylbutyl)-2-(3-methylsulfinylbutylamino)propanamide

C13H28N2O2S — CID 113490444

IUPACN-(3-methylbutyl)-2-(3-methylsulfinylbutylamino)propanamide
SMILESCC(C)CCNC(=O)C(C)NCCC(C)S(C)=O
InChIInChI=1S/C13H28N2O2S/c1-10(2)6-8-15-13(16)12(4)14-9-7-11(3)18(5)17/h10-12,14H,6-9H2,1-5H3,(H,15,16)
InChIKeyWOKPIIVZCIGPKM-UHFFFAOYSA-N
MW276.45 g/mol
LogP1.28
Rot. Bonds9

About N-(3-methylbutyl)-2-(3-methylsulfinylbutylamino)propanamide

N-(3-methylbutyl)-2-(3-methylsulfinylbutylamino)propanamide (PubChem CID 113490444) has the molecular formula C13H28N2O2S and a molecular weight of 276.45 g/mol. Its IUPAC name is N-(3-methylbutyl)-2-(3-methylsulfinylbutylamino)propanamide.

Molecular Properties

Compound NameN-(3-methylbutyl)-2-(3-methylsulfinylbutylamino)propanamide
PubChem CID113490444
Molecular FormulaC13H28N2O2S
Molecular Weight276.45 g/mol
Exact Mass276.19
IUPAC NameN-(3-methylbutyl)-2-(3-methylsulfinylbutylamino)propanamide
SMILESCC(C)CCNC(=O)C(C)NCCC(C)S(C)=O
InChIInChI=1S/C13H28N2O2S/c1-10(2)6-8-15-13(16)12(4)14-9-7-11(3)18(5)17/h10-12,14H,6-9H2,1-5H3,(H,15,16)
InChIKeyWOKPIIVZCIGPKM-UHFFFAOYSA-N
XLogP1.28
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.45
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-methylbutylamino)-N-(2-methylpropyl)propanamide
CID 43086968
2-(2-ethylsulfinylethylamino)-N-(3-methylbutyl)propanamide
CID 113494710
(2S)-2-amino-N-(3-methylsulfinylbutyl)propanamide
CID 103798205
2-(butylamino)-N-(3-methylbutyl)propanamide
CID 43112967
2-(2-acetamidoethylamino)-N-(3-methylbutyl)propanamide
CID 43420237
2-[[1-(3-methylbutylamino)-1-oxopropan-2-yl]amino]acetic acid
CID 43466192
2-amino-N-(3-methylsulfinylbutyl)butanamide
CID 115734815
2,6-dimethyl-N-(3-methylsulfinylbutyl)heptan-4-amine
CID 115894477
1,1-dimethyl-3-(3-methylsulfinylbutyl)urea
CID 115729496
(2R)-2-(3-methylsulfinylbutylcarbamoylamino)propanoic acid
CID 104866570
2-amino-N-(3-methylsulfinylbutyl)butanediamide
CID 115751165
2-(3-methylbut-2-enylamino)-N-(3-methylbutyl)propanamide
CID 103520462

Frequently Asked Questions

What is the IUPAC name of N-(3-methylbutyl)-2-(3-methylsulfinylbutylamino)propanamide?
The IUPAC name of N-(3-methylbutyl)-2-(3-methylsulfinylbutylamino)propanamide (CID 113490444) is N-(3-methylbutyl)-2-(3-methylsulfinylbutylamino)propanamide.
What is the SMILES notation for N-(3-methylbutyl)-2-(3-methylsulfinylbutylamino)propanamide?
The canonical SMILES for N-(3-methylbutyl)-2-(3-methylsulfinylbutylamino)propanamide is CC(C)CCNC(=O)C(C)NCCC(C)S(C)=O.
What is the InChIKey of N-(3-methylbutyl)-2-(3-methylsulfinylbutylamino)propanamide?
The InChIKey is WOKPIIVZCIGPKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2O2S/c1-10(2)6-8-15-13(16)12(4)14-9-7-11(3)18(5)17/h10-12,14H,6-9H2,1-5H3,(H,15,16).
What are the key properties of N-(3-methylbutyl)-2-(3-methylsulfinylbutylamino)propanamide?
N-(3-methylbutyl)-2-(3-methylsulfinylbutylamino)propanamide has a molecular weight of 276.45 g/mol, XLogP of 1.28, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylbutyl)-2-(3-methylsulfinylbutylamino)propanamide is sourced from PubChem (CID 113490444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).