benzhydryl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-sulfanylpropanoate

C24H19NO4S — CID 135056243

IUPACbenzhydryl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-sulfanylpropanoate
SMILESO=C(OC(c1ccccc1)c1ccccc1)[C@H](CS)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C24H19NO4S/c26-22-18-13-7-8-14-19(18)23(27)25(22)20(15-30)24(28)29-21(16-9-3-1-4-10-16)17-11-5-2-6-12-17/h1-14,20-21,30H,15H2/t20-/m0/s1
InChIKeyPZLFDBFZJNSUCZ-FQEVSTJZSA-N
MW417.49 g/mol
LogP3.91
Rot. Bonds6

About benzhydryl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-sulfanylpropanoate

benzhydryl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-sulfanylpropanoate (PubChem CID 135056243) has the molecular formula C24H19NO4S and a molecular weight of 417.49 g/mol. Its IUPAC name is benzhydryl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-sulfanylpropanoate.

Molecular Properties

Compound Namebenzhydryl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-sulfanylpropanoate
PubChem CID135056243
Molecular FormulaC24H19NO4S
Molecular Weight417.49 g/mol
Exact Mass417.10
IUPAC Namebenzhydryl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-sulfanylpropanoate
SMILESO=C(OC(c1ccccc1)c1ccccc1)[C@H](CS)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C24H19NO4S/c26-22-18-13-7-8-14-19(18)23(27)25(22)20(15-30)24(28)29-21(16-9-3-1-4-10-16)17-11-5-2-6-12-17/h1-14,20-21,30H,15H2/t20-/m0/s1
InChIKeyPZLFDBFZJNSUCZ-FQEVSTJZSA-N
XLogP3.91
TPSA63.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2R)-3-[[(2R)-2-carboxy-2-(1,3-dioxoisoindol-2-yl)ethyl]disulfanyl]-2-(1,3-dioxoisoindol-2-yl)propanoic acid
CID 11970104
[(1R)-1-phenylethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8926307
[(1,3-dioxoisoindol-2-yl)-phenylmethyl] acetate
CID 10946346
[(2R)-1-amino-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 9408526
[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl] 2-(1,3-dioxoisoindol-2-yl)butanoate
CID 56698215
(3S)-3-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoic acid
CID 762962
propan-2-yl 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 75674147
ethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 830179
benzhydryl 2,2-dichloroacetate
CID 102144827
benzhydryl 2-(3-chloro-2,5-dihydro-1,2-oxazol-5-yl)-2-(1,3-dioxoisoindol-2-yl)acetate
CID 57211780
2-[(2S)-3-hydroxy-1-oxo-1-phenylpropan-2-yl]isoindole-1,3-dione
CID 11140972
ethyl 2-(1,3-dioxoisoindol-2-yl)-3-phenylbutanoate
CID 135006822

Frequently Asked Questions

What is the IUPAC name of benzhydryl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-sulfanylpropanoate?
The IUPAC name of benzhydryl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-sulfanylpropanoate (CID 135056243) is benzhydryl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-sulfanylpropanoate.
What is the SMILES notation for benzhydryl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-sulfanylpropanoate?
The canonical SMILES for benzhydryl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-sulfanylpropanoate is O=C(OC(c1ccccc1)c1ccccc1)[C@H](CS)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of benzhydryl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-sulfanylpropanoate?
The InChIKey is PZLFDBFZJNSUCZ-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H19NO4S/c26-22-18-13-7-8-14-19(18)23(27)25(22)20(15-30)24(28)29-21(16-9-3-1-4-10-16)17-11-5-2-6-12-17/h1-14,20-21,30H,15H2/t20-/m0/s1.
What are the key properties of benzhydryl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-sulfanylpropanoate?
benzhydryl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-sulfanylpropanoate has a molecular weight of 417.49 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-sulfanylpropanoate is sourced from PubChem (CID 135056243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).