(3S)-3-(aminomethyl)-5-methyl-N-(2-methylsulfinylpropyl)hexanamide

C12H26N2O2S — CID 104865579

IUPAC(3S)-3-(aminomethyl)-5-methyl-N-(2-methylsulfinylpropyl)hexanamide
SMILESCC(C)C[C@H](CN)CC(=O)NCC(C)S(C)=O
InChIInChI=1S/C12H26N2O2S/c1-9(2)5-11(7-13)6-12(15)14-8-10(3)17(4)16/h9-11H,5-8,13H2,1-4H3,(H,14,15)/t10?,11-,17?/m0/s1
InChIKeyJWOPQPRNBRFSLE-GCULGPDHSA-N
MW262.42 g/mol
LogP0.88
Rot. Bonds8

About (3S)-3-(aminomethyl)-5-methyl-N-(2-methylsulfinylpropyl)hexanamide

(3S)-3-(aminomethyl)-5-methyl-N-(2-methylsulfinylpropyl)hexanamide (PubChem CID 104865579) has the molecular formula C12H26N2O2S and a molecular weight of 262.42 g/mol. Its IUPAC name is (3S)-3-(aminomethyl)-5-methyl-N-(2-methylsulfinylpropyl)hexanamide.

Molecular Properties

Compound Name(3S)-3-(aminomethyl)-5-methyl-N-(2-methylsulfinylpropyl)hexanamide
PubChem CID104865579
Molecular FormulaC12H26N2O2S
Molecular Weight262.42 g/mol
Exact Mass262.17
IUPAC Name(3S)-3-(aminomethyl)-5-methyl-N-(2-methylsulfinylpropyl)hexanamide
SMILESCC(C)C[C@H](CN)CC(=O)NCC(C)S(C)=O
InChIInChI=1S/C12H26N2O2S/c1-9(2)5-11(7-13)6-12(15)14-8-10(3)17(4)16/h9-11H,5-8,13H2,1-4H3,(H,14,15)/t10?,11-,17?/m0/s1
InChIKeyJWOPQPRNBRFSLE-GCULGPDHSA-N
XLogP0.88
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.42
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(aminomethyl)-N-(2-hydroxy-4-methylpentyl)-5-methylhexanamide
CID 107152937
(3S)-3-(aminomethyl)-N-(2-hydroxy-4-methylpentyl)-5-methylhexanamide
CID 107152919
(3S)-3-(aminomethyl)-N-(2-hydroxypentyl)-5-methylhexanamide
CID 113495819
3-(aminomethyl)-N-(2-hydroxy-4,4-dimethylpentyl)-5-methylhexanamide
CID 107152806
(3S)-3-(aminomethyl)-N-[2-(carbamoylamino)ethyl]-5-methylhexanamide
CID 83110554
3-(aminomethyl)-N-(6-hydroxyhexyl)-5-methylhexanamide
CID 107842492
3-(aminomethyl)-N-[2-(ethylsulfamoyl)ethyl]-5-methylhexanamide
CID 106337101
(3S)-3-(aminomethyl)-5-methyl-N-[(E)-pent-3-enyl]hexanamide
CID 104861311
(3S)-3-(aminomethyl)-5-methyl-N-propylsulfonylhexanamide
CID 103307564
5-[[(3S)-3-(aminomethyl)-5-methylhexanoyl]amino]-2-methylpentanoic acid
CID 103870685
(3S)-3-(aminomethyl)-N-[2-ethyl-2-(hydroxymethyl)butyl]-5-methylhexanamide
CID 106255431
2-[[[3-(aminomethyl)-5-methylhexanoyl]amino]methyl]-2-ethylbutanoic acid
CID 115430292

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(aminomethyl)-5-methyl-N-(2-methylsulfinylpropyl)hexanamide?
The IUPAC name of (3S)-3-(aminomethyl)-5-methyl-N-(2-methylsulfinylpropyl)hexanamide (CID 104865579) is (3S)-3-(aminomethyl)-5-methyl-N-(2-methylsulfinylpropyl)hexanamide.
What is the SMILES notation for (3S)-3-(aminomethyl)-5-methyl-N-(2-methylsulfinylpropyl)hexanamide?
The canonical SMILES for (3S)-3-(aminomethyl)-5-methyl-N-(2-methylsulfinylpropyl)hexanamide is CC(C)C[C@H](CN)CC(=O)NCC(C)S(C)=O.
What is the InChIKey of (3S)-3-(aminomethyl)-5-methyl-N-(2-methylsulfinylpropyl)hexanamide?
The InChIKey is JWOPQPRNBRFSLE-GCULGPDHSA-N. The full InChI is InChI=1S/C12H26N2O2S/c1-9(2)5-11(7-13)6-12(15)14-8-10(3)17(4)16/h9-11H,5-8,13H2,1-4H3,(H,14,15)/t10?,11-,17?/m0/s1.
What are the key properties of (3S)-3-(aminomethyl)-5-methyl-N-(2-methylsulfinylpropyl)hexanamide?
(3S)-3-(aminomethyl)-5-methyl-N-(2-methylsulfinylpropyl)hexanamide has a molecular weight of 262.42 g/mol, XLogP of 0.88, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(aminomethyl)-5-methyl-N-(2-methylsulfinylpropyl)hexanamide is sourced from PubChem (CID 104865579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).