3-(aminomethyl)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-5-methylhexanamide

C13H28N2O2S — CID 114152047

IUPAC3-(aminomethyl)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-5-methylhexanamide
SMILESCSC(CO)C(C)NC(=O)CC(CN)CC(C)C
InChIInChI=1S/C13H28N2O2S/c1-9(2)5-11(7-14)6-13(17)15-10(3)12(8-16)18-4/h9-12,16H,5-8,14H2,1-4H3,(H,15,17)
InChIKeyCAMGPHUCSYXORL-UHFFFAOYSA-N
MW276.45 g/mol
LogP1.23
Rot. Bonds9

About 3-(aminomethyl)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-5-methylhexanamide

3-(aminomethyl)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-5-methylhexanamide (PubChem CID 114152047) has the molecular formula C13H28N2O2S and a molecular weight of 276.45 g/mol. Its IUPAC name is 3-(aminomethyl)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-5-methylhexanamide.

Molecular Properties

Compound Name3-(aminomethyl)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-5-methylhexanamide
PubChem CID114152047
Molecular FormulaC13H28N2O2S
Molecular Weight276.45 g/mol
Exact Mass276.19
IUPAC Name3-(aminomethyl)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-5-methylhexanamide
SMILESCSC(CO)C(C)NC(=O)CC(CN)CC(C)C
InChIInChI=1S/C13H28N2O2S/c1-9(2)5-11(7-14)6-13(17)15-10(3)12(8-16)18-4/h9-12,16H,5-8,14H2,1-4H3,(H,15,17)
InChIKeyCAMGPHUCSYXORL-UHFFFAOYSA-N
XLogP1.23
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.45
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-4-methylpentanamide
CID 106161596
3-amino-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)hexanamide
CID 106161631
methyl (2S)-2-[[(3S)-3-(aminomethyl)-5-methylhexanoyl]amino]-4-methylpentanoate
CID 103954861
(3S)-3-(aminomethyl)-N-[1-(dimethylamino)propan-2-yl]-5-methylhexanamide
CID 82937599
3-(aminomethyl)-5-methylhexanoic acid
CID 4715169
3-amino-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-2-methoxypropanamide
CID 106161500
N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-3-(propan-2-ylamino)propanamide
CID 106161447
N-(4-hydroxy-3-methylsulfanylbutan-2-yl)decanamide
CID 103801257
3-(ethylamino)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)propanamide
CID 106161648
sodium;(3S)-3-(aminomethyl)-5-methylhexanoic acid;hydride
CID 173084628
potassium;(3S)-3-(aminomethyl)-5-methylhexanoic acid;hydride
CID 172995124
2-[4-(aminomethyl)triazol-1-yl]-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)acetamide
CID 106161594

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-5-methylhexanamide?
The IUPAC name of 3-(aminomethyl)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-5-methylhexanamide (CID 114152047) is 3-(aminomethyl)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-5-methylhexanamide.
What is the SMILES notation for 3-(aminomethyl)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-5-methylhexanamide?
The canonical SMILES for 3-(aminomethyl)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-5-methylhexanamide is CSC(CO)C(C)NC(=O)CC(CN)CC(C)C.
What is the InChIKey of 3-(aminomethyl)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-5-methylhexanamide?
The InChIKey is CAMGPHUCSYXORL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2O2S/c1-9(2)5-11(7-14)6-13(17)15-10(3)12(8-16)18-4/h9-12,16H,5-8,14H2,1-4H3,(H,15,17).
What are the key properties of 3-(aminomethyl)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-5-methylhexanamide?
3-(aminomethyl)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-5-methylhexanamide has a molecular weight of 276.45 g/mol, XLogP of 1.23, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-5-methylhexanamide is sourced from PubChem (CID 114152047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).