phenacyl 2-[(2S)-4-methylsulfonyl-1-oxo-1-phenacyloxybutan-2-yl]-1,3-dioxoisoindole-5-carboxylate

C30H25NO10S — CID 126186559

IUPACphenacyl 2-[(2S)-4-methylsulfonyl-1-oxo-1-phenacyloxybutan-2-yl]-1,3-dioxoisoindole-5-carboxylate
SMILESCS(=O)(=O)CC[C@@H](C(=O)OCC(=O)c1ccccc1)N1C(=O)c2ccc(C(=O)OCC(=O)c3ccccc3)cc2C1=O
InChIInChI=1S/C30H25NO10S/c1-42(38,39)15-14-24(30(37)41-18-26(33)20-10-6-3-7-11-20)31-27(34)22-13-12-21(16-23(22)28(31)35)29(36)40-17-25(32)19-8-4-2-5-9-19/h2-13,16,24H,14-15,17-18H2,1H3/t24-/m0/s1
InChIKeyQPEXDDRXVTXBIU-DEOSSOPVSA-N
MW591.59 g/mol
LogP2.55
Rot. Bonds12

About phenacyl 2-[(2S)-4-methylsulfonyl-1-oxo-1-phenacyloxybutan-2-yl]-1,3-dioxoisoindole-5-carboxylate

phenacyl 2-[(2S)-4-methylsulfonyl-1-oxo-1-phenacyloxybutan-2-yl]-1,3-dioxoisoindole-5-carboxylate (PubChem CID 126186559) has the molecular formula C30H25NO10S and a molecular weight of 591.59 g/mol. Its IUPAC name is phenacyl 2-[(2S)-4-methylsulfonyl-1-oxo-1-phenacyloxybutan-2-yl]-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Namephenacyl 2-[(2S)-4-methylsulfonyl-1-oxo-1-phenacyloxybutan-2-yl]-1,3-dioxoisoindole-5-carboxylate
PubChem CID126186559
Molecular FormulaC30H25NO10S
Molecular Weight591.59 g/mol
Exact Mass591.12
IUPAC Namephenacyl 2-[(2S)-4-methylsulfonyl-1-oxo-1-phenacyloxybutan-2-yl]-1,3-dioxoisoindole-5-carboxylate
SMILESCS(=O)(=O)CC[C@@H](C(=O)OCC(=O)c1ccccc1)N1C(=O)c2ccc(C(=O)OCC(=O)c3ccccc3)cc2C1=O
InChIInChI=1S/C30H25NO10S/c1-42(38,39)15-14-24(30(37)41-18-26(33)20-10-6-3-7-11-20)31-27(34)22-13-12-21(16-23(22)28(31)35)29(36)40-17-25(32)19-8-4-2-5-9-19/h2-13,16,24H,14-15,17-18H2,1H3/t24-/m0/s1
InChIKeyQPEXDDRXVTXBIU-DEOSSOPVSA-N
XLogP2.55
TPSA158.26 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.59
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze phenacyl 2-[(2S)-4-methylsulfonyl-1-oxo-1-phenacyloxybutan-2-yl]-1,3-dioxoisoindole-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[2-(4-bromophenyl)-2-oxoethyl] 2-[(2S)-1-[2-(4-bromophenyl)-2-oxoethoxy]-4-methylsulfonyl-1-oxobutan-2-yl]-1,3-dioxoisoindole-5-carboxylate
CID 126185736
[2-(3-nitrophenyl)-2-oxoethyl] 2-[(2R)-4-methylsulfonyl-1-[2-(3-nitrophenyl)-2-oxoethoxy]-1-oxobutan-2-yl]-1,3-dioxoisoindole-5-carboxylate
CID 126186846
[4-[2-[(2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoyl]oxyacetyl]phenyl] benzoate
CID 126182925
(4-chlorophenyl)methyl 2-[(2R)-1-[(4-chlorophenyl)methoxy]-4-methylsulfonyl-1-oxobutan-2-yl]-1,3-dioxoisoindole-5-carboxylate
CID 126184651
2-[(1R)-1-carboxy-3-methylsulfonylpropyl]-1,3-dioxoisoindole-5-carboxylic acid
CID 2191194
(2,4-dichlorophenyl)methyl 2-[(2S)-1-[(2,4-dichlorophenyl)methoxy]-4-methylsulfonyl-1-oxobutan-2-yl]-1,3-dioxoisoindole-5-carboxylate
CID 126186149
2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoic acid
CID 604114
phenacyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 7784391
phenacyl 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 1035034
[2-(2,4-dichlorophenyl)-2-oxoethyl] (2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate
CID 126184662
(4-acetylphenyl) (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate
CID 6593050
[2-oxo-2-(prop-2-ynylamino)ethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate
CID 8625655

Frequently Asked Questions

What is the IUPAC name of phenacyl 2-[(2S)-4-methylsulfonyl-1-oxo-1-phenacyloxybutan-2-yl]-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of phenacyl 2-[(2S)-4-methylsulfonyl-1-oxo-1-phenacyloxybutan-2-yl]-1,3-dioxoisoindole-5-carboxylate (CID 126186559) is phenacyl 2-[(2S)-4-methylsulfonyl-1-oxo-1-phenacyloxybutan-2-yl]-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for phenacyl 2-[(2S)-4-methylsulfonyl-1-oxo-1-phenacyloxybutan-2-yl]-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for phenacyl 2-[(2S)-4-methylsulfonyl-1-oxo-1-phenacyloxybutan-2-yl]-1,3-dioxoisoindole-5-carboxylate is CS(=O)(=O)CC[C@@H](C(=O)OCC(=O)c1ccccc1)N1C(=O)c2ccc(C(=O)OCC(=O)c3ccccc3)cc2C1=O.
What is the InChIKey of phenacyl 2-[(2S)-4-methylsulfonyl-1-oxo-1-phenacyloxybutan-2-yl]-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is QPEXDDRXVTXBIU-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H25NO10S/c1-42(38,39)15-14-24(30(37)41-18-26(33)20-10-6-3-7-11-20)31-27(34)22-13-12-21(16-23(22)28(31)35)29(36)40-17-25(32)19-8-4-2-5-9-19/h2-13,16,24H,14-15,17-18H2,1H3/t24-/m0/s1.
What are the key properties of phenacyl 2-[(2S)-4-methylsulfonyl-1-oxo-1-phenacyloxybutan-2-yl]-1,3-dioxoisoindole-5-carboxylate?
phenacyl 2-[(2S)-4-methylsulfonyl-1-oxo-1-phenacyloxybutan-2-yl]-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 591.59 g/mol, XLogP of 2.55, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for phenacyl 2-[(2S)-4-methylsulfonyl-1-oxo-1-phenacyloxybutan-2-yl]-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 126186559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).