2-amino-3-hydroxy-4-methylsulfonyl-1-[4-[(4-prop-1-ynylphenyl)methyl]piperidin-1-yl]butan-1-one

C20H28N2O4S — CID 135387493

IUPAC2-amino-3-hydroxy-4-methylsulfonyl-1-[4-[(4-prop-1-ynylphenyl)methyl]piperidin-1-yl]butan-1-one
SMILESCC#Cc1ccc(CC2CCN(C(=O)C(N)C(O)CS(C)(=O)=O)CC2)cc1
InChIInChI=1S/C20H28N2O4S/c1-3-4-15-5-7-16(8-6-15)13-17-9-11-22(12-10-17)20(24)19(21)18(23)14-27(2,25)26/h5-8,17-19,23H,9-14,21H2,1-2H3
InChIKeyCDUDOXUEHGMLSC-UHFFFAOYSA-N
MW392.52 g/mol
LogP0.57
Rot. Bonds6

About 2-amino-3-hydroxy-4-methylsulfonyl-1-[4-[(4-prop-1-ynylphenyl)methyl]piperidin-1-yl]butan-1-one

2-amino-3-hydroxy-4-methylsulfonyl-1-[4-[(4-prop-1-ynylphenyl)methyl]piperidin-1-yl]butan-1-one (PubChem CID 135387493) has the molecular formula C20H28N2O4S and a molecular weight of 392.52 g/mol. Its IUPAC name is 2-amino-3-hydroxy-4-methylsulfonyl-1-[4-[(4-prop-1-ynylphenyl)methyl]piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name2-amino-3-hydroxy-4-methylsulfonyl-1-[4-[(4-prop-1-ynylphenyl)methyl]piperidin-1-yl]butan-1-one
PubChem CID135387493
Molecular FormulaC20H28N2O4S
Molecular Weight392.52 g/mol
Exact Mass392.18
IUPAC Name2-amino-3-hydroxy-4-methylsulfonyl-1-[4-[(4-prop-1-ynylphenyl)methyl]piperidin-1-yl]butan-1-one
SMILESCC#Cc1ccc(CC2CCN(C(=O)C(N)C(O)CS(C)(=O)=O)CC2)cc1
InChIInChI=1S/C20H28N2O4S/c1-3-4-15-5-7-16(8-6-15)13-17-9-11-22(12-10-17)20(24)19(21)18(23)14-27(2,25)26/h5-8,17-19,23H,9-14,21H2,1-2H3
InChIKeyCDUDOXUEHGMLSC-UHFFFAOYSA-N
XLogP0.57
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.52
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-methyl-3-methylsulfonylpropan-1-one
CID 84585639
2-amino-3-hydroxy-1-[4-[[4-(2-phenylethynyl)phenyl]methyl]piperidin-1-yl]propan-1-one
CID 135386796
2-amino-1-(4-benzylpiperidin-1-yl)-3-methylbutan-1-one;hydrochloride
CID 119262390
(2S)-1-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-methylsulfonylpropan-1-one
CID 95301170
(2R)-2-amino-3-hydroxy-1-[4-[(4-methylphenyl)methyl]piperidin-1-yl]propan-1-one
CID 142480196
2-amino-1-[4-[(4-methoxyphenyl)methyl]piperidin-1-yl]-3-methylpentan-1-one;hydrochloride
CID 119765862
(2R)-2-amino-1-(4-benzylpiperidin-1-yl)-3,3-dimethylbutan-1-one
CID 103928446
(2S)-2-amino-1-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-3-hydroxypropan-1-one
CID 70755897
(2S)-2-amino-1-(4-benzylpiperidin-1-yl)-3,3-dimethylbutan-1-one;hydrochloride
CID 119671897
(2S)-2-amino-1-[4-[(4-methoxyphenyl)methyl]piperidin-1-yl]-4-methylsulfanylbutan-1-one
CID 119313281
1-(4-benzylpiperidin-1-yl)-2-bromobutan-1-one
CID 25219771
(2S)-2-amino-1-[4-[(4-methoxyphenyl)methyl]piperidin-1-yl]-3,3-dimethylbutan-1-one;hydrochloride
CID 119765846

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-hydroxy-4-methylsulfonyl-1-[4-[(4-prop-1-ynylphenyl)methyl]piperidin-1-yl]butan-1-one?
The IUPAC name of 2-amino-3-hydroxy-4-methylsulfonyl-1-[4-[(4-prop-1-ynylphenyl)methyl]piperidin-1-yl]butan-1-one (CID 135387493) is 2-amino-3-hydroxy-4-methylsulfonyl-1-[4-[(4-prop-1-ynylphenyl)methyl]piperidin-1-yl]butan-1-one.
What is the SMILES notation for 2-amino-3-hydroxy-4-methylsulfonyl-1-[4-[(4-prop-1-ynylphenyl)methyl]piperidin-1-yl]butan-1-one?
The canonical SMILES for 2-amino-3-hydroxy-4-methylsulfonyl-1-[4-[(4-prop-1-ynylphenyl)methyl]piperidin-1-yl]butan-1-one is CC#Cc1ccc(CC2CCN(C(=O)C(N)C(O)CS(C)(=O)=O)CC2)cc1.
What is the InChIKey of 2-amino-3-hydroxy-4-methylsulfonyl-1-[4-[(4-prop-1-ynylphenyl)methyl]piperidin-1-yl]butan-1-one?
The InChIKey is CDUDOXUEHGMLSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O4S/c1-3-4-15-5-7-16(8-6-15)13-17-9-11-22(12-10-17)20(24)19(21)18(23)14-27(2,25)26/h5-8,17-19,23H,9-14,21H2,1-2H3.
What are the key properties of 2-amino-3-hydroxy-4-methylsulfonyl-1-[4-[(4-prop-1-ynylphenyl)methyl]piperidin-1-yl]butan-1-one?
2-amino-3-hydroxy-4-methylsulfonyl-1-[4-[(4-prop-1-ynylphenyl)methyl]piperidin-1-yl]butan-1-one has a molecular weight of 392.52 g/mol, XLogP of 0.57, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-hydroxy-4-methylsulfonyl-1-[4-[(4-prop-1-ynylphenyl)methyl]piperidin-1-yl]butan-1-one is sourced from PubChem (CID 135387493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).