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

C14H20N2O4 — CID 61148268

IUPAC(2S)-2-amino-3-(3,4-dihydroxyphenyl)-1-(4-hydroxypiperidin-1-yl)propan-1-one
SMILESN[C@@H](Cc1ccc(O)c(O)c1)C(=O)N1CCC(O)CC1
InChIInChI=1S/C14H20N2O4/c15-11(7-9-1-2-12(18)13(19)8-9)14(20)16-5-3-10(17)4-6-16/h1-2,8,10-11,17-19H,3-7,15H2/t11-/m0/s1
InChIKeyGWJDMMGBSJGVNK-NSHDSACASA-N
MW280.32 g/mol
LogP-0.05
Rot. Bonds3

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

(2S)-2-amino-3-(3,4-dihydroxyphenyl)-1-(4-hydroxypiperidin-1-yl)propan-1-one (PubChem CID 61148268) 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-(4-hydroxypiperidin-1-yl)propan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-3-(3,4-dihydroxyphenyl)-1-(4-hydroxypiperidin-1-yl)propan-1-one
PubChem CID61148268
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name(2S)-2-amino-3-(3,4-dihydroxyphenyl)-1-(4-hydroxypiperidin-1-yl)propan-1-one
SMILESN[C@@H](Cc1ccc(O)c(O)c1)C(=O)N1CCC(O)CC1
InChIInChI=1S/C14H20N2O4/c15-11(7-9-1-2-12(18)13(19)8-9)14(20)16-5-3-10(17)4-6-16/h1-2,8,10-11,17-19H,3-7,15H2/t11-/m0/s1
InChIKeyGWJDMMGBSJGVNK-NSHDSACASA-N
XLogP-0.05
TPSA107.02 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 5-0.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-3-(3,4-dihydroxyphenyl)-1-(4-methylpiperidin-1-yl)propan-1-one
CID 61147960
(2S)-2-amino-1-(azocan-1-yl)-3-(3,4-dihydroxyphenyl)propan-1-one
CID 61148033
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-1-(2-methylmorpholin-4-yl)propan-1-one
CID 61148329
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]propan-1-one
CID 102780640
(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-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
2-amino-3-(4-hydroxyphenyl)-1-(4-methylpiperidin-1-yl)propan-1-one
CID 76891872
(2S)-2-amino-3-(4-hydroxyphenyl)-1-[(3S)-3-hydroxypiperidin-1-yl]propan-1-one
CID 107222863
(2S)-2-amino-1-[4-(hydroxymethyl)piperidin-1-yl]-3-(4-hydroxyphenyl)propan-1-one
CID 61148613
(2R)-2-amino-3-(3,4-dihydroxyphenyl)propanamide
CID 14274714
CID 175932180
CID 175932180

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(3,4-dihydroxyphenyl)-1-(4-hydroxypiperidin-1-yl)propan-1-one?
The IUPAC name of (2S)-2-amino-3-(3,4-dihydroxyphenyl)-1-(4-hydroxypiperidin-1-yl)propan-1-one (CID 61148268) is (2S)-2-amino-3-(3,4-dihydroxyphenyl)-1-(4-hydroxypiperidin-1-yl)propan-1-one.
What is the SMILES notation for (2S)-2-amino-3-(3,4-dihydroxyphenyl)-1-(4-hydroxypiperidin-1-yl)propan-1-one?
The canonical SMILES for (2S)-2-amino-3-(3,4-dihydroxyphenyl)-1-(4-hydroxypiperidin-1-yl)propan-1-one is N[C@@H](Cc1ccc(O)c(O)c1)C(=O)N1CCC(O)CC1.
What is the InChIKey of (2S)-2-amino-3-(3,4-dihydroxyphenyl)-1-(4-hydroxypiperidin-1-yl)propan-1-one?
The InChIKey is GWJDMMGBSJGVNK-NSHDSACASA-N. The full InChI is InChI=1S/C14H20N2O4/c15-11(7-9-1-2-12(18)13(19)8-9)14(20)16-5-3-10(17)4-6-16/h1-2,8,10-11,17-19H,3-7,15H2/t11-/m0/s1.
What are the key properties of (2S)-2-amino-3-(3,4-dihydroxyphenyl)-1-(4-hydroxypiperidin-1-yl)propan-1-one?
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-1-(4-hydroxypiperidin-1-yl)propan-1-one has a molecular weight of 280.32 g/mol, XLogP of -0.05, 3 rotatable bonds, 4 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-(4-hydroxypiperidin-1-yl)propan-1-one is sourced from PubChem (CID 61148268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).