(2S)-2-amino-1-(2,6-dimethylthiomorpholin-4-yl)-4-phenylbutan-1-one

C16H24N2OS — CID 104984443

IUPAC(2S)-2-amino-1-(2,6-dimethylthiomorpholin-4-yl)-4-phenylbutan-1-one
SMILESCC1CN(C(=O)[C@@H](N)CCc2ccccc2)CC(C)S1
InChIInChI=1S/C16H24N2OS/c1-12-10-18(11-13(2)20-12)16(19)15(17)9-8-14-6-4-3-5-7-14/h3-7,12-13,15H,8-11,17H2,1-2H3/t12?,13?,15-/m0/s1
InChIKeyGIEIVMMHHRWLIB-PIMMBPRGSA-N
MW292.45 g/mol
LogP2.30
Rot. Bonds4

About (2S)-2-amino-1-(2,6-dimethylthiomorpholin-4-yl)-4-phenylbutan-1-one

(2S)-2-amino-1-(2,6-dimethylthiomorpholin-4-yl)-4-phenylbutan-1-one (PubChem CID 104984443) has the molecular formula C16H24N2OS and a molecular weight of 292.45 g/mol. Its IUPAC name is (2S)-2-amino-1-(2,6-dimethylthiomorpholin-4-yl)-4-phenylbutan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-1-(2,6-dimethylthiomorpholin-4-yl)-4-phenylbutan-1-one
PubChem CID104984443
Molecular FormulaC16H24N2OS
Molecular Weight292.45 g/mol
Exact Mass292.16
IUPAC Name(2S)-2-amino-1-(2,6-dimethylthiomorpholin-4-yl)-4-phenylbutan-1-one
SMILESCC1CN(C(=O)[C@@H](N)CCc2ccccc2)CC(C)S1
InChIInChI=1S/C16H24N2OS/c1-12-10-18(11-13(2)20-12)16(19)15(17)9-8-14-6-4-3-5-7-14/h3-7,12-13,15H,8-11,17H2,1-2H3/t12?,13?,15-/m0/s1
InChIKeyGIEIVMMHHRWLIB-PIMMBPRGSA-N
XLogP2.30
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.45
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-4-phenyl-1-thiomorpholin-4-ylbutan-1-one
CID 114925089
(2S)-2-amino-1-(2,6-dimethylthiomorpholin-4-yl)pentan-1-one
CID 107569802
1-[(2S)-2-amino-4-phenylbutanoyl]piperidine-4-carboxylic acid
CID 104984119
(2R)-2-amino-1-(2,6-dimethylthiomorpholin-4-yl)-3-(4-hydroxyphenyl)propan-1-one
CID 104905205
(2S)-2-amino-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-4-phenylbutan-1-one
CID 104984918
2-amino-1-(3-hydroxypyrrolidin-1-yl)-4-phenylbutan-1-one
CID 114928192
(2S)-2-amino-1-(4-methoxypiperidin-1-yl)-4-phenylbutan-1-one
CID 104983889
(2R)-2-amino-1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-phenylbutan-1-one
CID 69254235
(2S)-2-amino-1-[3-(hydroxymethyl)pyrrolidin-1-yl]-4-phenylbutan-1-one
CID 104984754
(2S)-2-amino-1-(3-ethylpiperidin-1-yl)-4-phenylbutan-1-one
CID 104983954
(2S)-2-amino-1-(3,3-dimethylpiperidin-1-yl)-4-phenylbutan-1-one
CID 104984439
4-[(2S)-2-amino-4-phenylbutanoyl]morpholine-2-carboxylic acid
CID 104984264

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-(2,6-dimethylthiomorpholin-4-yl)-4-phenylbutan-1-one?
The IUPAC name of (2S)-2-amino-1-(2,6-dimethylthiomorpholin-4-yl)-4-phenylbutan-1-one (CID 104984443) is (2S)-2-amino-1-(2,6-dimethylthiomorpholin-4-yl)-4-phenylbutan-1-one.
What is the SMILES notation for (2S)-2-amino-1-(2,6-dimethylthiomorpholin-4-yl)-4-phenylbutan-1-one?
The canonical SMILES for (2S)-2-amino-1-(2,6-dimethylthiomorpholin-4-yl)-4-phenylbutan-1-one is CC1CN(C(=O)[C@@H](N)CCc2ccccc2)CC(C)S1.
What is the InChIKey of (2S)-2-amino-1-(2,6-dimethylthiomorpholin-4-yl)-4-phenylbutan-1-one?
The InChIKey is GIEIVMMHHRWLIB-PIMMBPRGSA-N. The full InChI is InChI=1S/C16H24N2OS/c1-12-10-18(11-13(2)20-12)16(19)15(17)9-8-14-6-4-3-5-7-14/h3-7,12-13,15H,8-11,17H2,1-2H3/t12?,13?,15-/m0/s1.
What are the key properties of (2S)-2-amino-1-(2,6-dimethylthiomorpholin-4-yl)-4-phenylbutan-1-one?
(2S)-2-amino-1-(2,6-dimethylthiomorpholin-4-yl)-4-phenylbutan-1-one has a molecular weight of 292.45 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-(2,6-dimethylthiomorpholin-4-yl)-4-phenylbutan-1-one is sourced from PubChem (CID 104984443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).