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

C24H30N4O6S2 — CID 67051350

IUPAC2-[[3-(benzenesulfonyl)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[(3-methylphenyl)methylcarbamoylamino]propanoic acid
SMILESCc1cccc(CNC(=O)NCC(NC(=O)C2N(S(=O)(=O)c3ccccc3)CSC2(C)C)C(=O)O)c1
InChIInChI=1S/C24H30N4O6S2/c1-16-8-7-9-17(12-16)13-25-23(32)26-14-19(22(30)31)27-21(29)20-24(2,3)35-15-28(20)36(33,34)18-10-5-4-6-11-18/h4-12,19-20H,13-15H2,1-3H3,(H,27,29)(H,30,31)(H2,25,26,32)
InChIKeyXDNNCVFHLHPUGJ-UHFFFAOYSA-N
MW534.66 g/mol
LogP1.91
Rot. Bonds9

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

2-[[3-(benzenesulfonyl)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[(3-methylphenyl)methylcarbamoylamino]propanoic acid (PubChem CID 67051350) has the molecular formula C24H30N4O6S2 and a molecular weight of 534.66 g/mol. Its IUPAC name is 2-[[3-(benzenesulfonyl)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[(3-methylphenyl)methylcarbamoylamino]propanoic acid.

Molecular Properties

Compound Name2-[[3-(benzenesulfonyl)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[(3-methylphenyl)methylcarbamoylamino]propanoic acid
PubChem CID67051350
Molecular FormulaC24H30N4O6S2
Molecular Weight534.66 g/mol
Exact Mass534.16
IUPAC Name2-[[3-(benzenesulfonyl)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[(3-methylphenyl)methylcarbamoylamino]propanoic acid
SMILESCc1cccc(CNC(=O)NCC(NC(=O)C2N(S(=O)(=O)c3ccccc3)CSC2(C)C)C(=O)O)c1
InChIInChI=1S/C24H30N4O6S2/c1-16-8-7-9-17(12-16)13-25-23(32)26-14-19(22(30)31)27-21(29)20-24(2,3)35-15-28(20)36(33,34)18-10-5-4-6-11-18/h4-12,19-20H,13-15H2,1-3H3,(H,27,29)(H,30,31)(H2,25,26,32)
InChIKeyXDNNCVFHLHPUGJ-UHFFFAOYSA-N
XLogP1.91
TPSA144.91 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.66
LogP ≤ 51.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[3-(benzenesulfonyl)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-(benzylcarbamothioylamino)propanoic acid
CID 87250173
3-(benzylcarbamoylamino)-2-[[1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 11989897
3-(benzylcarbamoylamino)-2-[[1-[3,5-bis(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 11990269
(2S)-2-[(3-methylphenyl)methylcarbamoylamino]pentanoic acid
CID 30121245
2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-(hydrazinecarbonylamino)propanoic acid
CID 138611847
1-[(3-methylphenyl)methyl]-3-(2-methylpropyl)urea
CID 47159778
2-[[2-(benzenesulfonyl)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[(2-methylphenyl)methylcarbamoylamino]propanoic acid
CID 87250185
tert-butyl (2S)-3-(4-acetamidophenyl)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]propanoate
CID 70850695
2-[[1-(benzenesulfonyl)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]-3-(benzylcarbamoylamino)propanoic acid
CID 68517561
3-(5-aminopentylcarbamoylamino)-2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]propanoic acid
CID 138611850
3-(6-aminohexylcarbamoylamino)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]propanoic acid
CID 138611813
1-(4-hydroxy-2-phenylbutyl)-3-[(3-methylphenyl)methyl]urea
CID 111450411

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(benzenesulfonyl)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[(3-methylphenyl)methylcarbamoylamino]propanoic acid?
The IUPAC name of 2-[[3-(benzenesulfonyl)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[(3-methylphenyl)methylcarbamoylamino]propanoic acid (CID 67051350) is 2-[[3-(benzenesulfonyl)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[(3-methylphenyl)methylcarbamoylamino]propanoic acid.
What is the SMILES notation for 2-[[3-(benzenesulfonyl)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[(3-methylphenyl)methylcarbamoylamino]propanoic acid?
The canonical SMILES for 2-[[3-(benzenesulfonyl)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[(3-methylphenyl)methylcarbamoylamino]propanoic acid is Cc1cccc(CNC(=O)NCC(NC(=O)C2N(S(=O)(=O)c3ccccc3)CSC2(C)C)C(=O)O)c1.
What is the InChIKey of 2-[[3-(benzenesulfonyl)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[(3-methylphenyl)methylcarbamoylamino]propanoic acid?
The InChIKey is XDNNCVFHLHPUGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O6S2/c1-16-8-7-9-17(12-16)13-25-23(32)26-14-19(22(30)31)27-21(29)20-24(2,3)35-15-28(20)36(33,34)18-10-5-4-6-11-18/h4-12,19-20H,13-15H2,1-3H3,(H,27,29)(H,30,31)(H2,25,26,32).
What are the key properties of 2-[[3-(benzenesulfonyl)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[(3-methylphenyl)methylcarbamoylamino]propanoic acid?
2-[[3-(benzenesulfonyl)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[(3-methylphenyl)methylcarbamoylamino]propanoic acid has a molecular weight of 534.66 g/mol, XLogP of 1.91, 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-[(3-methylphenyl)methylcarbamoylamino]propanoic acid is sourced from PubChem (CID 67051350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).