2-[(3S)-4-amino-3-hydroxy-1-phenylsulfanylbutan-2-yl]isoindole-1,3-dione;ethane

C20H24N2O3S — CID 142964511

IUPAC2-[(3S)-4-amino-3-hydroxy-1-phenylsulfanylbutan-2-yl]isoindole-1,3-dione;ethane
SMILESCC.NC[C@H](O)C(CSc1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H18N2O3S.C2H6/c19-10-16(21)15(11-24-12-6-2-1-3-7-12)20-17(22)13-8-4-5-9-14(13)18(20)23;1-2/h1-9,15-16,21H,10-11,19H2;1-2H3/t15?,16-;/m0./s1
InChIKeyNCYRXLFLNYXPSL-UFUZRDLVSA-N
MW372.49 g/mol
LogP2.79
Rot. Bonds6

About 2-[(3S)-4-amino-3-hydroxy-1-phenylsulfanylbutan-2-yl]isoindole-1,3-dione;ethane

2-[(3S)-4-amino-3-hydroxy-1-phenylsulfanylbutan-2-yl]isoindole-1,3-dione;ethane (PubChem CID 142964511) has the molecular formula C20H24N2O3S and a molecular weight of 372.49 g/mol. Its IUPAC name is 2-[(3S)-4-amino-3-hydroxy-1-phenylsulfanylbutan-2-yl]isoindole-1,3-dione;ethane.

Molecular Properties

Compound Name2-[(3S)-4-amino-3-hydroxy-1-phenylsulfanylbutan-2-yl]isoindole-1,3-dione;ethane
PubChem CID142964511
Molecular FormulaC20H24N2O3S
Molecular Weight372.49 g/mol
Exact Mass372.15
IUPAC Name2-[(3S)-4-amino-3-hydroxy-1-phenylsulfanylbutan-2-yl]isoindole-1,3-dione;ethane
SMILESCC.NC[C@H](O)C(CSc1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H18N2O3S.C2H6/c19-10-16(21)15(11-24-12-6-2-1-3-7-12)20-17(22)13-8-4-5-9-14(13)18(20)23;1-2/h1-9,15-16,21H,10-11,19H2;1-2H3/t15?,16-;/m0./s1
InChIKeyNCYRXLFLNYXPSL-UFUZRDLVSA-N
XLogP2.79
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(2R,3R)-3,4-dihydroxy-1-phenylsulfanylbutan-2-yl]isoindole-1,3-dione
CID 11267904
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
1-(3,5-dimethylphenyl)-2-phenylsulfanylethanol
CID 65142018
2-phenyl-3-phenylsulfanylpropan-1-amine
CID 64536034
3-methyl-1-phenylsulfanylpentan-2-ol
CID 79444974
(3R)-3-(1,3-dioxoisoindol-2-yl)-4-methylpentanoic acid
CID 46895638
(2R)-2-(1,3-dioxoisoindol-2-yl)-4-phenylsulfanylbutanoate
CID 6946327
(3R)-3-amino-1,4-bis(phenylsulfanyl)butan-2-ol
CID 54276659
2-[2-(4-aminophenyl)-2-hydroxyethyl]isoindole-1,3-dione
CID 43461566
2-[1-(3,5-dimethylphenyl)-2-oxopropyl]isoindole-1,3-dione
CID 122467290
2-[(1S)-1-phenylpropyl]isoindole-1,3-dione
CID 174517685
(2R)-3-[[(2R)-2-carboxy-2-(1,3-dioxoisoindol-2-yl)ethyl]disulfanyl]-2-(1,3-dioxoisoindol-2-yl)propanoic acid
CID 11970104

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-4-amino-3-hydroxy-1-phenylsulfanylbutan-2-yl]isoindole-1,3-dione;ethane?
The IUPAC name of 2-[(3S)-4-amino-3-hydroxy-1-phenylsulfanylbutan-2-yl]isoindole-1,3-dione;ethane (CID 142964511) is 2-[(3S)-4-amino-3-hydroxy-1-phenylsulfanylbutan-2-yl]isoindole-1,3-dione;ethane.
What is the SMILES notation for 2-[(3S)-4-amino-3-hydroxy-1-phenylsulfanylbutan-2-yl]isoindole-1,3-dione;ethane?
The canonical SMILES for 2-[(3S)-4-amino-3-hydroxy-1-phenylsulfanylbutan-2-yl]isoindole-1,3-dione;ethane is CC.NC[C@H](O)C(CSc1ccccc1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[(3S)-4-amino-3-hydroxy-1-phenylsulfanylbutan-2-yl]isoindole-1,3-dione;ethane?
The InChIKey is NCYRXLFLNYXPSL-UFUZRDLVSA-N. The full InChI is InChI=1S/C18H18N2O3S.C2H6/c19-10-16(21)15(11-24-12-6-2-1-3-7-12)20-17(22)13-8-4-5-9-14(13)18(20)23;1-2/h1-9,15-16,21H,10-11,19H2;1-2H3/t15?,16-;/m0./s1.
What are the key properties of 2-[(3S)-4-amino-3-hydroxy-1-phenylsulfanylbutan-2-yl]isoindole-1,3-dione;ethane?
2-[(3S)-4-amino-3-hydroxy-1-phenylsulfanylbutan-2-yl]isoindole-1,3-dione;ethane has a molecular weight of 372.49 g/mol, XLogP of 2.79, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-4-amino-3-hydroxy-1-phenylsulfanylbutan-2-yl]isoindole-1,3-dione;ethane is sourced from PubChem (CID 142964511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).