2-[(2R,3R)-3,4-dihydroxy-1-phenylsulfanylbutan-2-yl]isoindole-1,3-dione

C18H17NO4S — CID 11267904

IUPAC2-[(2R,3R)-3,4-dihydroxy-1-phenylsulfanylbutan-2-yl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1[C@@H](CSc1ccccc1)[C@@H](O)CO
InChIInChI=1S/C18H17NO4S/c20-10-16(21)15(11-24-12-6-2-1-3-7-12)19-17(22)13-8-4-5-9-14(13)18(19)23/h1-9,15-16,20-21H,10-11H2/t15-,16-/m0/s1
InChIKeyOWRVIFYIHZKQJI-HOTGVXAUSA-N
MW343.40 g/mol
LogP1.80
Rot. Bonds6

About 2-[(2R,3R)-3,4-dihydroxy-1-phenylsulfanylbutan-2-yl]isoindole-1,3-dione

2-[(2R,3R)-3,4-dihydroxy-1-phenylsulfanylbutan-2-yl]isoindole-1,3-dione (PubChem CID 11267904) has the molecular formula C18H17NO4S and a molecular weight of 343.40 g/mol. Its IUPAC name is 2-[(2R,3R)-3,4-dihydroxy-1-phenylsulfanylbutan-2-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(2R,3R)-3,4-dihydroxy-1-phenylsulfanylbutan-2-yl]isoindole-1,3-dione
PubChem CID11267904
Molecular FormulaC18H17NO4S
Molecular Weight343.40 g/mol
Exact Mass343.09
IUPAC Name2-[(2R,3R)-3,4-dihydroxy-1-phenylsulfanylbutan-2-yl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1[C@@H](CSc1ccccc1)[C@@H](O)CO
InChIInChI=1S/C18H17NO4S/c20-10-16(21)15(11-24-12-6-2-1-3-7-12)19-17(22)13-8-4-5-9-14(13)18(19)23/h1-9,15-16,20-21H,10-11H2/t15-,16-/m0/s1
InChIKeyOWRVIFYIHZKQJI-HOTGVXAUSA-N
XLogP1.80
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(2R,3R)-3,4-dihydroxy-1-phenylsulfanylbutan-2-yl]isoindole-1,3-dione with MolForge

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Related Compounds

2-[(3S)-4-amino-3-hydroxy-1-phenylsulfanylbutan-2-yl]isoindole-1,3-dione;ethane
CID 142964511
2-[(2R)-3-hydroxy-4-[(3R)-3-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-1-phenylsulfanylbutan-2-yl]isoindole-1,3-dione
CID 54265997
(2R)-2-(1,3-dioxoisoindol-2-yl)-4-phenylsulfanylbutanoate
CID 6946327
(2R)-3-[[(2R)-2-carboxy-2-(1,3-dioxoisoindol-2-yl)ethyl]disulfanyl]-2-(1,3-dioxoisoindol-2-yl)propanoic acid
CID 11970104
2-hydroxy-3-phenylsulfanylpropanoic acid
CID 14591356
(3S,4S)-4-(1,3-dioxoisoindol-2-yl)-3-hydroxy-5-phenylpentanenitrile
CID 70392189
3-methyl-1-phenylsulfanylpentan-2-ol
CID 79444974
(3R)-3-(1,3-dioxoisoindol-2-yl)-4-methylpentanoic acid
CID 46895638
2-[(2S)-3-hydroxy-1-oxo-1-phenylpropan-2-yl]isoindole-1,3-dione
CID 11140972
2-[(2R,3R)-3-hydroxy-4-nitro-1-phenylbutan-2-yl]isoindole-1,3-dione
CID 11493836
(2R)-2-amino-3-phenylsulfanylpropanoic acid;hydrochloride
CID 13192756
(3R)-3-amino-1,4-bis(phenylsulfanyl)butan-2-ol
CID 54276659

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3R)-3,4-dihydroxy-1-phenylsulfanylbutan-2-yl]isoindole-1,3-dione?
The IUPAC name of 2-[(2R,3R)-3,4-dihydroxy-1-phenylsulfanylbutan-2-yl]isoindole-1,3-dione (CID 11267904) is 2-[(2R,3R)-3,4-dihydroxy-1-phenylsulfanylbutan-2-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(2R,3R)-3,4-dihydroxy-1-phenylsulfanylbutan-2-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[(2R,3R)-3,4-dihydroxy-1-phenylsulfanylbutan-2-yl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1[C@@H](CSc1ccccc1)[C@@H](O)CO.
What is the InChIKey of 2-[(2R,3R)-3,4-dihydroxy-1-phenylsulfanylbutan-2-yl]isoindole-1,3-dione?
The InChIKey is OWRVIFYIHZKQJI-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H17NO4S/c20-10-16(21)15(11-24-12-6-2-1-3-7-12)19-17(22)13-8-4-5-9-14(13)18(19)23/h1-9,15-16,20-21H,10-11H2/t15-,16-/m0/s1.
What are the key properties of 2-[(2R,3R)-3,4-dihydroxy-1-phenylsulfanylbutan-2-yl]isoindole-1,3-dione?
2-[(2R,3R)-3,4-dihydroxy-1-phenylsulfanylbutan-2-yl]isoindole-1,3-dione has a molecular weight of 343.40 g/mol, XLogP of 1.80, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3R)-3,4-dihydroxy-1-phenylsulfanylbutan-2-yl]isoindole-1,3-dione is sourced from PubChem (CID 11267904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).