(2R)-2-amino-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-4-methylsulfanylbutan-1-one

C11H20N2OS — CID 104921224

IUPAC(2R)-2-amino-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-4-methylsulfanylbutan-1-one
SMILESCSCC[C@@H](N)C(=O)N1CC=C(C)CC1
InChIInChI=1S/C11H20N2OS/c1-9-3-6-13(7-4-9)11(14)10(12)5-8-15-2/h3,10H,4-8,12H2,1-2H3/t10-/m1/s1
InChIKeyGMHYDUFZQYWMQP-SNVBAGLBSA-N
MW228.36 g/mol
LogP1.25
Rot. Bonds4

About (2R)-2-amino-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-4-methylsulfanylbutan-1-one

(2R)-2-amino-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-4-methylsulfanylbutan-1-one (PubChem CID 104921224) has the molecular formula C11H20N2OS and a molecular weight of 228.36 g/mol. Its IUPAC name is (2R)-2-amino-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-4-methylsulfanylbutan-1-one.

Molecular Properties

Compound Name(2R)-2-amino-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-4-methylsulfanylbutan-1-one
PubChem CID104921224
Molecular FormulaC11H20N2OS
Molecular Weight228.36 g/mol
Exact Mass228.13
IUPAC Name(2R)-2-amino-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-4-methylsulfanylbutan-1-one
SMILESCSCC[C@@H](N)C(=O)N1CC=C(C)CC1
InChIInChI=1S/C11H20N2OS/c1-9-3-6-13(7-4-9)11(14)10(12)5-8-15-2/h3,10H,4-8,12H2,1-2H3/t10-/m1/s1
InChIKeyGMHYDUFZQYWMQP-SNVBAGLBSA-N
XLogP1.25
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.36
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2R)-2-amino-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-4-methylsulfanylbutan-1-one with MolForge

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Related Compounds

(2S)-2-amino-4-methylsulfanyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one
CID 104930306
(2R)-2-amino-4-methylsulfanyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one
CID 113591619
2-amino-4-methylsulfonyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one
CID 114489834
1-(2-Amino-4-methylsulfanylbutanoyl)-2,5-dihydropyrrole-2-carbonitrile
CID 18772205
1-(2-Amino-3-methyl-3-methylsulfanylbutanoyl)-2,5-dihydropyrrole-2-carbonitrile
CID 18772227
(2S)-1-(2-amino-4-methylsulfanylbutanoyl)-2,5-dihydropyrrole-2-carbonitrile
CID 69798120
(2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]-2,5-dihydropyrrole-2-carbonitrile
CID 70015924
N,N-diallyl-2-amino-4-methylsulfanyl-butanamide
CID 76892115
(2S)-2-amino-3-methyl-N-(3-methylsulfanylpropyl)-N-pent-4-enylbutanamide
CID 88232193
2-amino-3-methyl-N-(3-methylsulfanylpropyl)-N-pent-4-enylbutanamide
CID 88232195
(2S)-2-amino-3-methyl-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one
CID 104921223
(2S)-2-amino-3-methyl-1-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one
CID 106313849

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-4-methylsulfanylbutan-1-one?
The IUPAC name of (2R)-2-amino-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-4-methylsulfanylbutan-1-one (CID 104921224) is (2R)-2-amino-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-4-methylsulfanylbutan-1-one.
What is the SMILES notation for (2R)-2-amino-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-4-methylsulfanylbutan-1-one?
The canonical SMILES for (2R)-2-amino-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-4-methylsulfanylbutan-1-one is CSCC[C@@H](N)C(=O)N1CC=C(C)CC1.
What is the InChIKey of (2R)-2-amino-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-4-methylsulfanylbutan-1-one?
The InChIKey is GMHYDUFZQYWMQP-SNVBAGLBSA-N. The full InChI is InChI=1S/C11H20N2OS/c1-9-3-6-13(7-4-9)11(14)10(12)5-8-15-2/h3,10H,4-8,12H2,1-2H3/t10-/m1/s1.
What are the key properties of (2R)-2-amino-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-4-methylsulfanylbutan-1-one?
(2R)-2-amino-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-4-methylsulfanylbutan-1-one has a molecular weight of 228.36 g/mol, XLogP of 1.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-4-methylsulfanylbutan-1-one is sourced from PubChem (CID 104921224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).