4-methylsulfanyl-2-[[4-[(5-oxopyrrolidin-2-yl)methylsulfinamoyloxy]-2-phenylbenzoyl]amino]butanoic acid

C23H27N3O6S2 — CID 20623847

IUPAC4-methylsulfanyl-2-[[4-[(5-oxopyrrolidin-2-yl)methylsulfinamoyloxy]-2-phenylbenzoyl]amino]butanoic acid
SMILESCSCCC(NC(=O)c1ccc(OS(=O)NCC2CCC(=O)N2)cc1-c1ccccc1)C(=O)O
InChIInChI=1S/C23H27N3O6S2/c1-33-12-11-20(23(29)30)26-22(28)18-9-8-17(13-19(18)15-5-3-2-4-6-15)32-34(31)24-14-16-7-10-21(27)25-16/h2-6,8-9,13,16,20,24H,7,10-12,14H2,1H3,(H,25,27)(H,26,28)(H,29,30)
InChIKeyOQVYYGDUPBCSOO-UHFFFAOYSA-N
MW505.62 g/mol
LogP2.12
Rot. Bonds12

About 4-methylsulfanyl-2-[[4-[(5-oxopyrrolidin-2-yl)methylsulfinamoyloxy]-2-phenylbenzoyl]amino]butanoic acid

4-methylsulfanyl-2-[[4-[(5-oxopyrrolidin-2-yl)methylsulfinamoyloxy]-2-phenylbenzoyl]amino]butanoic acid (PubChem CID 20623847) has the molecular formula C23H27N3O6S2 and a molecular weight of 505.62 g/mol. Its IUPAC name is 4-methylsulfanyl-2-[[4-[(5-oxopyrrolidin-2-yl)methylsulfinamoyloxy]-2-phenylbenzoyl]amino]butanoic acid.

Molecular Properties

Compound Name4-methylsulfanyl-2-[[4-[(5-oxopyrrolidin-2-yl)methylsulfinamoyloxy]-2-phenylbenzoyl]amino]butanoic acid
PubChem CID20623847
Molecular FormulaC23H27N3O6S2
Molecular Weight505.62 g/mol
Exact Mass505.13
IUPAC Name4-methylsulfanyl-2-[[4-[(5-oxopyrrolidin-2-yl)methylsulfinamoyloxy]-2-phenylbenzoyl]amino]butanoic acid
SMILESCSCCC(NC(=O)c1ccc(OS(=O)NCC2CCC(=O)N2)cc1-c1ccccc1)C(=O)O
InChIInChI=1S/C23H27N3O6S2/c1-33-12-11-20(23(29)30)26-22(28)18-9-8-17(13-19(18)15-5-3-2-4-6-15)32-34(31)24-14-16-7-10-21(27)25-16/h2-6,8-9,13,16,20,24H,7,10-12,14H2,1H3,(H,25,27)(H,26,28)(H,29,30)
InChIKeyOQVYYGDUPBCSOO-UHFFFAOYSA-N
XLogP2.12
TPSA133.83 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.62
LogP ≤ 52.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 4-methylsulfanyl-2-[[4-[(5-oxopyrrolidin-2-yl)methylsulfinamoyloxy]-2-phenylbenzoyl]amino]butanoic acid with MolForge

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Related Compounds

(2S)-4-methylsulfanyl-2-[[4-[[[(2S)-5-oxopyrrolidin-2-yl]methylsulfinamoylamino]methyl]-2-phenylbenzoyl]amino]butanoic acid
CID 59953435
(2S)-4-methylsulfanyl-2-[[4-[[[(2S)-5-oxopyrrolidin-2-yl]methylcarbamothioylamino]methyl]-2-phenylbenzoyl]amino]butanoic acid
CID 59949591
4-methylsulfanyl-2-[[2-phenyl-4-(piperazin-2-ylmethylamino)benzoyl]amino]butanoic acid
CID 20699649
methyl (2S)-4-methylsulfanyl-2-[[4-[[[(2S)-5-oxopyrrolidin-2-yl]amino]methylsulfonylamino]-2-phenylbenzoyl]amino]butanoate
CID 20622855
2-[(2-hydroxy-4-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 24697031
2-[[2-(2-methylphenyl)-4-(3-phenylpropoxy)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 22014254
2-[(2-acetyl-4-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 140569334
(2R)-2-[(2-fluoro-4-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 102882019
2-[(2-amino-4-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 82546323
(2S)-4-methylsulfanyl-2-[[2-phenyl-4-(piperidine-3-carbonylamino)benzoyl]amino]butanoic acid
CID 91203512
(2S)-2-[[4-(4-cyclohexylbutoxy)-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59949623
lithium 2-[[4-[(4-methoxyphenyl)methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 22014216

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-2-[[4-[(5-oxopyrrolidin-2-yl)methylsulfinamoyloxy]-2-phenylbenzoyl]amino]butanoic acid?
The IUPAC name of 4-methylsulfanyl-2-[[4-[(5-oxopyrrolidin-2-yl)methylsulfinamoyloxy]-2-phenylbenzoyl]amino]butanoic acid (CID 20623847) is 4-methylsulfanyl-2-[[4-[(5-oxopyrrolidin-2-yl)methylsulfinamoyloxy]-2-phenylbenzoyl]amino]butanoic acid.
What is the SMILES notation for 4-methylsulfanyl-2-[[4-[(5-oxopyrrolidin-2-yl)methylsulfinamoyloxy]-2-phenylbenzoyl]amino]butanoic acid?
The canonical SMILES for 4-methylsulfanyl-2-[[4-[(5-oxopyrrolidin-2-yl)methylsulfinamoyloxy]-2-phenylbenzoyl]amino]butanoic acid is CSCCC(NC(=O)c1ccc(OS(=O)NCC2CCC(=O)N2)cc1-c1ccccc1)C(=O)O.
What is the InChIKey of 4-methylsulfanyl-2-[[4-[(5-oxopyrrolidin-2-yl)methylsulfinamoyloxy]-2-phenylbenzoyl]amino]butanoic acid?
The InChIKey is OQVYYGDUPBCSOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O6S2/c1-33-12-11-20(23(29)30)26-22(28)18-9-8-17(13-19(18)15-5-3-2-4-6-15)32-34(31)24-14-16-7-10-21(27)25-16/h2-6,8-9,13,16,20,24H,7,10-12,14H2,1H3,(H,25,27)(H,26,28)(H,29,30).
What are the key properties of 4-methylsulfanyl-2-[[4-[(5-oxopyrrolidin-2-yl)methylsulfinamoyloxy]-2-phenylbenzoyl]amino]butanoic acid?
4-methylsulfanyl-2-[[4-[(5-oxopyrrolidin-2-yl)methylsulfinamoyloxy]-2-phenylbenzoyl]amino]butanoic acid has a molecular weight of 505.62 g/mol, XLogP of 2.12, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-2-[[4-[(5-oxopyrrolidin-2-yl)methylsulfinamoyloxy]-2-phenylbenzoyl]amino]butanoic acid is sourced from PubChem (CID 20623847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).