(2S)-2-amino-3-(3,4-dihydroxyphenyl)-1-(2-methylmorpholin-4-yl)propan-1-one

C14H20N2O4 — CID 61148329

IUPAC(2S)-2-amino-3-(3,4-dihydroxyphenyl)-1-(2-methylmorpholin-4-yl)propan-1-one
SMILESCC1CN(C(=O)[C@@H](N)Cc2ccc(O)c(O)c2)CCO1
InChIInChI=1S/C14H20N2O4/c1-9-8-16(4-5-20-9)14(19)11(15)6-10-2-3-12(17)13(18)7-10/h2-3,7,9,11,17-18H,4-6,8,15H2,1H3/t9?,11-/m0/s1
InChIKeyIEBCIESJYAPWFX-UMJHXOGRSA-N
MW280.32 g/mol
LogP0.21
Rot. Bonds3

About (2S)-2-amino-3-(3,4-dihydroxyphenyl)-1-(2-methylmorpholin-4-yl)propan-1-one

(2S)-2-amino-3-(3,4-dihydroxyphenyl)-1-(2-methylmorpholin-4-yl)propan-1-one (PubChem CID 61148329) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is (2S)-2-amino-3-(3,4-dihydroxyphenyl)-1-(2-methylmorpholin-4-yl)propan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-3-(3,4-dihydroxyphenyl)-1-(2-methylmorpholin-4-yl)propan-1-one
PubChem CID61148329
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name(2S)-2-amino-3-(3,4-dihydroxyphenyl)-1-(2-methylmorpholin-4-yl)propan-1-one
SMILESCC1CN(C(=O)[C@@H](N)Cc2ccc(O)c(O)c2)CCO1
InChIInChI=1S/C14H20N2O4/c1-9-8-16(4-5-20-9)14(19)11(15)6-10-2-3-12(17)13(18)7-10/h2-3,7,9,11,17-18H,4-6,8,15H2,1H3/t9?,11-/m0/s1
InChIKeyIEBCIESJYAPWFX-UMJHXOGRSA-N
XLogP0.21
TPSA96.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 50.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-2-amino-3-(3,4-dihydroxyphenyl)-1-(2-methylmorpholin-4-yl)propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-amino-3-(4-hydroxyphenyl)-1-(2-methylmorpholin-4-yl)propan-1-one
CID 104904546
(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-(2,2-dimethylmorpholin-4-yl)propan-1-one
CID 61156306
3-(3,4-dihydroxyphenyl)-1-(2-methylmorpholin-4-yl)propan-1-one;ethane
CID 145342224
(2R)-2-amino-1-[(2R)-2-methyl-1,4-oxazepan-4-yl]-3-phenylpropan-1-one
CID 94907209
(2S)-2-amino-1-(azocan-1-yl)-3-(3,4-dihydroxyphenyl)propan-1-one
CID 61148033
2-amino-1-(2-methyl-1,4-oxazepan-4-yl)-3-phenylpropan-1-one;hydrochloride
CID 119316813
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-1-(4-hydroxypiperidin-1-yl)propan-1-one
CID 61148268
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-1-(3-hydroxy-3-methylpiperidin-1-yl)propan-1-one
CID 104876695
(2S)-2-amino-4-methyl-1-(2-methylmorpholin-4-yl)pentan-1-one
CID 61148533
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-one
CID 104921230
(2S)-2-amino-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-(4-hydroxyphenyl)propan-1-one
CID 104958580

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(3,4-dihydroxyphenyl)-1-(2-methylmorpholin-4-yl)propan-1-one?
The IUPAC name of (2S)-2-amino-3-(3,4-dihydroxyphenyl)-1-(2-methylmorpholin-4-yl)propan-1-one (CID 61148329) is (2S)-2-amino-3-(3,4-dihydroxyphenyl)-1-(2-methylmorpholin-4-yl)propan-1-one.
What is the SMILES notation for (2S)-2-amino-3-(3,4-dihydroxyphenyl)-1-(2-methylmorpholin-4-yl)propan-1-one?
The canonical SMILES for (2S)-2-amino-3-(3,4-dihydroxyphenyl)-1-(2-methylmorpholin-4-yl)propan-1-one is CC1CN(C(=O)[C@@H](N)Cc2ccc(O)c(O)c2)CCO1.
What is the InChIKey of (2S)-2-amino-3-(3,4-dihydroxyphenyl)-1-(2-methylmorpholin-4-yl)propan-1-one?
The InChIKey is IEBCIESJYAPWFX-UMJHXOGRSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-9-8-16(4-5-20-9)14(19)11(15)6-10-2-3-12(17)13(18)7-10/h2-3,7,9,11,17-18H,4-6,8,15H2,1H3/t9?,11-/m0/s1.
What are the key properties of (2S)-2-amino-3-(3,4-dihydroxyphenyl)-1-(2-methylmorpholin-4-yl)propan-1-one?
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-1-(2-methylmorpholin-4-yl)propan-1-one has a molecular weight of 280.32 g/mol, XLogP of 0.21, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(3,4-dihydroxyphenyl)-1-(2-methylmorpholin-4-yl)propan-1-one is sourced from PubChem (CID 61148329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).