(2S)-2-amino-3-(3,4-dihydroxyphenyl)-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-one

C15H20N2O3 — CID 104921230

IUPAC(2S)-2-amino-3-(3,4-dihydroxyphenyl)-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-one
SMILESCC1=CCN(C(=O)[C@@H](N)Cc2ccc(O)c(O)c2)CC1
InChIInChI=1S/C15H20N2O3/c1-10-4-6-17(7-5-10)15(20)12(16)8-11-2-3-13(18)14(19)9-11/h2-4,9,12,18-19H,5-8,16H2,1H3/t12-/m0/s1
InChIKeyBGILRXGSXRWEGT-LBPRGKRZSA-N
MW276.34 g/mol
LogP1.15
Rot. Bonds3

About (2S)-2-amino-3-(3,4-dihydroxyphenyl)-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-one

(2S)-2-amino-3-(3,4-dihydroxyphenyl)-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-one (PubChem CID 104921230) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is (2S)-2-amino-3-(3,4-dihydroxyphenyl)-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-3-(3,4-dihydroxyphenyl)-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-one
PubChem CID104921230
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name(2S)-2-amino-3-(3,4-dihydroxyphenyl)-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-one
SMILESCC1=CCN(C(=O)[C@@H](N)Cc2ccc(O)c(O)c2)CC1
InChIInChI=1S/C15H20N2O3/c1-10-4-6-17(7-5-10)15(20)12(16)8-11-2-3-13(18)14(19)9-11/h2-4,9,12,18-19H,5-8,16H2,1H3/t12-/m0/s1
InChIKeyBGILRXGSXRWEGT-LBPRGKRZSA-N
XLogP1.15
TPSA86.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-1-(azocan-1-yl)-3-(3,4-dihydroxyphenyl)propan-1-one
CID 61148033
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-1-(4-methylpiperidin-1-yl)propan-1-one
CID 61147960
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-1-(4-hydroxypiperidin-1-yl)propan-1-one
CID 61148268
(2R)-2-amino-4-methyl-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)pentan-1-one
CID 104921234
2-amino-4-methyl-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)pentan-1-one
CID 114409539
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-1-(2,2-dimethylmorpholin-4-yl)propan-1-one
CID 61156306
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-1-(3-hydroxy-3-methylpiperidin-1-yl)propan-1-one
CID 104876695
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-1-(2-methylmorpholin-4-yl)propan-1-one
CID 61148329
(2R)-2-amino-3-(1H-indol-3-yl)-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-one
CID 104921233
2-amino-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)pent-4-en-1-one
CID 114409263
(2S)-2-amino-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)hexan-1-one
CID 107146692
(2S)-2-amino-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-4-methylsulfanylbutan-1-one
CID 104921225

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(3,4-dihydroxyphenyl)-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-one?
The IUPAC name of (2S)-2-amino-3-(3,4-dihydroxyphenyl)-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-one (CID 104921230) is (2S)-2-amino-3-(3,4-dihydroxyphenyl)-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-one.
What is the SMILES notation for (2S)-2-amino-3-(3,4-dihydroxyphenyl)-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-one?
The canonical SMILES for (2S)-2-amino-3-(3,4-dihydroxyphenyl)-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-one is CC1=CCN(C(=O)[C@@H](N)Cc2ccc(O)c(O)c2)CC1.
What is the InChIKey of (2S)-2-amino-3-(3,4-dihydroxyphenyl)-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-one?
The InChIKey is BGILRXGSXRWEGT-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-10-4-6-17(7-5-10)15(20)12(16)8-11-2-3-13(18)14(19)9-11/h2-4,9,12,18-19H,5-8,16H2,1H3/t12-/m0/s1.
What are the key properties of (2S)-2-amino-3-(3,4-dihydroxyphenyl)-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-one?
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-one has a molecular weight of 276.34 g/mol, XLogP of 1.15, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(3,4-dihydroxyphenyl)-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-one is sourced from PubChem (CID 104921230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).