2-[[3-(benzenesulfonyl)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-(benzylcarbamothioylamino)propanoic acid

C23H28N4O5S3 — CID 87250173

IUPAC2-[[3-(benzenesulfonyl)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-(benzylcarbamothioylamino)propanoic acid
SMILESCC1(C)SCN(S(=O)(=O)c2ccccc2)C1C(=O)NC(CNC(=S)NCc1ccccc1)C(=O)O
InChIInChI=1S/C23H28N4O5S3/c1-23(2)19(27(15-34-23)35(31,32)17-11-7-4-8-12-17)20(28)26-18(21(29)30)14-25-22(33)24-13-16-9-5-3-6-10-16/h3-12,18-19H,13-15H2,1-2H3,(H,26,28)(H,29,30)(H2,24,25,33)
InChIKeyAQXPUOGAESAWEQ-UHFFFAOYSA-N
MW536.70 g/mol
LogP1.76
Rot. Bonds9

About 2-[[3-(benzenesulfonyl)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-(benzylcarbamothioylamino)propanoic acid

2-[[3-(benzenesulfonyl)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-(benzylcarbamothioylamino)propanoic acid (PubChem CID 87250173) has the molecular formula C23H28N4O5S3 and a molecular weight of 536.70 g/mol. Its IUPAC name is 2-[[3-(benzenesulfonyl)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-(benzylcarbamothioylamino)propanoic acid.

Molecular Properties

Compound Name2-[[3-(benzenesulfonyl)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-(benzylcarbamothioylamino)propanoic acid
PubChem CID87250173
Molecular FormulaC23H28N4O5S3
Molecular Weight536.70 g/mol
Exact Mass536.12
IUPAC Name2-[[3-(benzenesulfonyl)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-(benzylcarbamothioylamino)propanoic acid
SMILESCC1(C)SCN(S(=O)(=O)c2ccccc2)C1C(=O)NC(CNC(=S)NCc1ccccc1)C(=O)O
InChIInChI=1S/C23H28N4O5S3/c1-23(2)19(27(15-34-23)35(31,32)17-11-7-4-8-12-17)20(28)26-18(21(29)30)14-25-22(33)24-13-16-9-5-3-6-10-16/h3-12,18-19H,13-15H2,1-2H3,(H,26,28)(H,29,30)(H2,24,25,33)
InChIKeyAQXPUOGAESAWEQ-UHFFFAOYSA-N
XLogP1.76
TPSA127.84 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.70
LogP ≤ 51.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[3-(benzenesulfonyl)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[(3-methylphenyl)methylcarbamoylamino]propanoic acid
CID 67051350
3-(benzylcarbamoylamino)-2-[[1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 11989897
methyl (2S)-2-[[(4S)-3-(benzenesulfonyl)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoate
CID 150161920
3-(benzylcarbamoylamino)-2-[[1-[3,5-bis(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 11990269
3-(benzenesulfonyl)-5,5-dimethyl-4-(2-methylpropyl)-1,3-thiazolidine
CID 163924783
2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-(hydrazinecarbonylamino)propanoic acid
CID 138611847
tert-butyl (2S)-3-(4-acetamidophenyl)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]propanoate
CID 70850695
(4S)-N-hydroxy-3-(4-methoxyphenyl)sulfonyl-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
CID 15296581
3-[(2-aminoacetyl)amino]-2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]propanoic acid
CID 138611801
1-(benzenesulfonyl)-N-benzylpiperidine-2-carboxamide
CID 4320284
N-benzyl-3-[3-(benzylcarbamoylamino)-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
CID 21043034
2-[[1-(benzenesulfonyl)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]-3-(benzylcarbamoylamino)propanoic acid
CID 68517561

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(benzenesulfonyl)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-(benzylcarbamothioylamino)propanoic acid?
The IUPAC name of 2-[[3-(benzenesulfonyl)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-(benzylcarbamothioylamino)propanoic acid (CID 87250173) is 2-[[3-(benzenesulfonyl)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-(benzylcarbamothioylamino)propanoic acid.
What is the SMILES notation for 2-[[3-(benzenesulfonyl)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-(benzylcarbamothioylamino)propanoic acid?
The canonical SMILES for 2-[[3-(benzenesulfonyl)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-(benzylcarbamothioylamino)propanoic acid is CC1(C)SCN(S(=O)(=O)c2ccccc2)C1C(=O)NC(CNC(=S)NCc1ccccc1)C(=O)O.
What is the InChIKey of 2-[[3-(benzenesulfonyl)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-(benzylcarbamothioylamino)propanoic acid?
The InChIKey is AQXPUOGAESAWEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O5S3/c1-23(2)19(27(15-34-23)35(31,32)17-11-7-4-8-12-17)20(28)26-18(21(29)30)14-25-22(33)24-13-16-9-5-3-6-10-16/h3-12,18-19H,13-15H2,1-2H3,(H,26,28)(H,29,30)(H2,24,25,33).
What are the key properties of 2-[[3-(benzenesulfonyl)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-(benzylcarbamothioylamino)propanoic acid?
2-[[3-(benzenesulfonyl)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-(benzylcarbamothioylamino)propanoic acid has a molecular weight of 536.70 g/mol, XLogP of 1.76, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(benzenesulfonyl)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-(benzylcarbamothioylamino)propanoic acid is sourced from PubChem (CID 87250173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).