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

C15H22N2O4 — CID 104876695

IUPAC(2S)-2-amino-3-(3,4-dihydroxyphenyl)-1-(3-hydroxy-3-methylpiperidin-1-yl)propan-1-one
SMILESCC1(O)CCCN(C(=O)[C@@H](N)Cc2ccc(O)c(O)c2)C1
InChIInChI=1S/C15H22N2O4/c1-15(21)5-2-6-17(9-15)14(20)11(16)7-10-3-4-12(18)13(19)8-10/h3-4,8,11,18-19,21H,2,5-7,9,16H2,1H3/t11-,15?/m0/s1
InChIKeyUIIZADIRUPKPDG-VPHXOMNUSA-N
MW294.35 g/mol
LogP0.34
Rot. Bonds3

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

(2S)-2-amino-3-(3,4-dihydroxyphenyl)-1-(3-hydroxy-3-methylpiperidin-1-yl)propan-1-one (PubChem CID 104876695) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is (2S)-2-amino-3-(3,4-dihydroxyphenyl)-1-(3-hydroxy-3-methylpiperidin-1-yl)propan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-3-(3,4-dihydroxyphenyl)-1-(3-hydroxy-3-methylpiperidin-1-yl)propan-1-one
PubChem CID104876695
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Name(2S)-2-amino-3-(3,4-dihydroxyphenyl)-1-(3-hydroxy-3-methylpiperidin-1-yl)propan-1-one
SMILESCC1(O)CCCN(C(=O)[C@@H](N)Cc2ccc(O)c(O)c2)C1
InChIInChI=1S/C15H22N2O4/c1-15(21)5-2-6-17(9-15)14(20)11(16)7-10-3-4-12(18)13(19)8-10/h3-4,8,11,18-19,21H,2,5-7,9,16H2,1H3/t11-,15?/m0/s1
InChIKeyUIIZADIRUPKPDG-VPHXOMNUSA-N
XLogP0.34
TPSA107.02 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 50.34
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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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(3,4-dihydroxyphenyl)-1-(3-hydroxy-3-methylpiperidin-1-yl)propan-1-one?
The IUPAC name of (2S)-2-amino-3-(3,4-dihydroxyphenyl)-1-(3-hydroxy-3-methylpiperidin-1-yl)propan-1-one (CID 104876695) is (2S)-2-amino-3-(3,4-dihydroxyphenyl)-1-(3-hydroxy-3-methylpiperidin-1-yl)propan-1-one.
What is the SMILES notation for (2S)-2-amino-3-(3,4-dihydroxyphenyl)-1-(3-hydroxy-3-methylpiperidin-1-yl)propan-1-one?
The canonical SMILES for (2S)-2-amino-3-(3,4-dihydroxyphenyl)-1-(3-hydroxy-3-methylpiperidin-1-yl)propan-1-one is CC1(O)CCCN(C(=O)[C@@H](N)Cc2ccc(O)c(O)c2)C1.
What is the InChIKey of (2S)-2-amino-3-(3,4-dihydroxyphenyl)-1-(3-hydroxy-3-methylpiperidin-1-yl)propan-1-one?
The InChIKey is UIIZADIRUPKPDG-VPHXOMNUSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-15(21)5-2-6-17(9-15)14(20)11(16)7-10-3-4-12(18)13(19)8-10/h3-4,8,11,18-19,21H,2,5-7,9,16H2,1H3/t11-,15?/m0/s1.
What are the key properties of (2S)-2-amino-3-(3,4-dihydroxyphenyl)-1-(3-hydroxy-3-methylpiperidin-1-yl)propan-1-one?
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-1-(3-hydroxy-3-methylpiperidin-1-yl)propan-1-one has a molecular weight of 294.35 g/mol, XLogP of 0.34, 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-(3-hydroxy-3-methylpiperidin-1-yl)propan-1-one is sourced from PubChem (CID 104876695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).