methyl (2S)-4-methylsulfanyl-2-[[2-phenyl-4-(1,3-thiazol-2-ylsulfinamoylsulfanyl)benzoyl]amino]butanoate

C22H23N3O4S4 — CID 20640664

IUPACmethyl (2S)-4-methylsulfanyl-2-[[2-phenyl-4-(1,3-thiazol-2-ylsulfinamoylsulfanyl)benzoyl]amino]butanoate
SMILESCOC(=O)[C@H](CCSC)NC(=O)c1ccc(SS(=O)Nc2nccs2)cc1-c1ccccc1
InChIInChI=1S/C22H23N3O4S4/c1-29-21(27)19(10-12-30-2)24-20(26)17-9-8-16(14-18(17)15-6-4-3-5-7-15)32-33(28)25-22-23-11-13-31-22/h3-9,11,13-14,19H,10,12H2,1-2H3,(H,23,25)(H,24,26)/t19-,33?/m0/s1
InChIKeyQBIIMNFXIJBKMR-LPEGZLAKSA-N
MW521.71 g/mol
LogP4.62
Rot. Bonds11

About methyl (2S)-4-methylsulfanyl-2-[[2-phenyl-4-(1,3-thiazol-2-ylsulfinamoylsulfanyl)benzoyl]amino]butanoate

methyl (2S)-4-methylsulfanyl-2-[[2-phenyl-4-(1,3-thiazol-2-ylsulfinamoylsulfanyl)benzoyl]amino]butanoate (PubChem CID 20640664) has the molecular formula C22H23N3O4S4 and a molecular weight of 521.71 g/mol. Its IUPAC name is methyl (2S)-4-methylsulfanyl-2-[[2-phenyl-4-(1,3-thiazol-2-ylsulfinamoylsulfanyl)benzoyl]amino]butanoate.

Molecular Properties

Compound Namemethyl (2S)-4-methylsulfanyl-2-[[2-phenyl-4-(1,3-thiazol-2-ylsulfinamoylsulfanyl)benzoyl]amino]butanoate
PubChem CID20640664
Molecular FormulaC22H23N3O4S4
Molecular Weight521.71 g/mol
Exact Mass521.06
IUPAC Namemethyl (2S)-4-methylsulfanyl-2-[[2-phenyl-4-(1,3-thiazol-2-ylsulfinamoylsulfanyl)benzoyl]amino]butanoate
SMILESCOC(=O)[C@H](CCSC)NC(=O)c1ccc(SS(=O)Nc2nccs2)cc1-c1ccccc1
InChIInChI=1S/C22H23N3O4S4/c1-29-21(27)19(10-12-30-2)24-20(26)17-9-8-16(14-18(17)15-6-4-3-5-7-15)32-33(28)25-22-23-11-13-31-22/h3-9,11,13-14,19H,10,12H2,1-2H3,(H,23,25)(H,24,26)/t19-,33?/m0/s1
InChIKeyQBIIMNFXIJBKMR-LPEGZLAKSA-N
XLogP4.62
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.71
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl (2S)-4-methylsulfanyl-2-[[2-phenyl-4-(1,3-thiazol-2-ylsulfinamoylsulfanyl)benzoyl]amino]butanoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 4-methylsulfanyl-2-[[2-phenyl-4-[(pyridin-2-ylamino)methyl]benzoyl]amino]butanoate
CID 23436495
4-methylsulfanyl-2-[[2-phenyl-4-(pyridin-3-ylsulfanylsulfinylamino)benzoyl]amino]butanoic acid
CID 20623823
(2S)-4-methylsulfanyl-2-[[2-phenyl-4-(1,3-thiazole-2-carbonyl)benzoyl]amino]butanoic acid
CID 54192764
methyl 4-methylsulfanyl-2-[[2-phenyl-4-(2-pyridin-3-ylethyl)benzoyl]amino]butanoate
CID 23436154
N-[(3S)-1-methylsulfanyl-4-oxopentan-3-yl]-2-phenyl-4-(1,3-thiazole-2-carbonyl)benzamide
CID 59953599
methyl 4-methylsulfanyl-2-[[2-phenyl-4-[(E)-2-pyridin-3-ylethenyl]benzoyl]amino]butanoate
CID 23436089
methyl (2S)-2-[[2-[[2-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]phenyl]disulfanyl]benzoyl]amino]-4-methylsulfanylbutanoate
CID 10864915
2-methyl-N-[(2S)-4-methylsulfanyl-1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]benzamide
CID 9118306
2-methyl-N-[(2R)-4-methylsulfanyl-1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]benzamide
CID 9118307
[4-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]-3-phenylphenyl]-pyrimidin-5-ylcarbamic acid;methyl pyrimidine-5-carboxylate
CID 158663105
methyl (2S)-2-[[4-[3-(aminomethyl)-2-pyridinyl]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate;pyridine-3-carbaldehyde
CID 158635102
methyl (2S)-2-[[4-[(4-fluorophenyl)-[2-(1H-imidazol-2-yl)ethoxy]methyl]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate
CID 57216319

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-methylsulfanyl-2-[[2-phenyl-4-(1,3-thiazol-2-ylsulfinamoylsulfanyl)benzoyl]amino]butanoate?
The IUPAC name of methyl (2S)-4-methylsulfanyl-2-[[2-phenyl-4-(1,3-thiazol-2-ylsulfinamoylsulfanyl)benzoyl]amino]butanoate (CID 20640664) is methyl (2S)-4-methylsulfanyl-2-[[2-phenyl-4-(1,3-thiazol-2-ylsulfinamoylsulfanyl)benzoyl]amino]butanoate.
What is the SMILES notation for methyl (2S)-4-methylsulfanyl-2-[[2-phenyl-4-(1,3-thiazol-2-ylsulfinamoylsulfanyl)benzoyl]amino]butanoate?
The canonical SMILES for methyl (2S)-4-methylsulfanyl-2-[[2-phenyl-4-(1,3-thiazol-2-ylsulfinamoylsulfanyl)benzoyl]amino]butanoate is COC(=O)[C@H](CCSC)NC(=O)c1ccc(SS(=O)Nc2nccs2)cc1-c1ccccc1.
What is the InChIKey of methyl (2S)-4-methylsulfanyl-2-[[2-phenyl-4-(1,3-thiazol-2-ylsulfinamoylsulfanyl)benzoyl]amino]butanoate?
The InChIKey is QBIIMNFXIJBKMR-LPEGZLAKSA-N. The full InChI is InChI=1S/C22H23N3O4S4/c1-29-21(27)19(10-12-30-2)24-20(26)17-9-8-16(14-18(17)15-6-4-3-5-7-15)32-33(28)25-22-23-11-13-31-22/h3-9,11,13-14,19H,10,12H2,1-2H3,(H,23,25)(H,24,26)/t19-,33?/m0/s1.
What are the key properties of methyl (2S)-4-methylsulfanyl-2-[[2-phenyl-4-(1,3-thiazol-2-ylsulfinamoylsulfanyl)benzoyl]amino]butanoate?
methyl (2S)-4-methylsulfanyl-2-[[2-phenyl-4-(1,3-thiazol-2-ylsulfinamoylsulfanyl)benzoyl]amino]butanoate has a molecular weight of 521.71 g/mol, XLogP of 4.62, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-methylsulfanyl-2-[[2-phenyl-4-(1,3-thiazol-2-ylsulfinamoylsulfanyl)benzoyl]amino]butanoate is sourced from PubChem (CID 20640664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).