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

C24H30N4O6S2 — CID 87250185

IUPAC2-[[2-(benzenesulfonyl)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[(2-methylphenyl)methylcarbamoylamino]propanoic acid
SMILESCc1ccccc1CNC(=O)NCC(NC(=O)C1NC(S(=O)(=O)c2ccccc2)SC1(C)C)C(=O)O
InChIInChI=1S/C24H30N4O6S2/c1-15-9-7-8-10-16(15)13-25-22(32)26-14-18(21(30)31)27-20(29)19-24(2,3)35-23(28-19)36(33,34)17-11-5-4-6-12-17/h4-12,18-19,23,28H,13-14H2,1-3H3,(H,27,29)(H,30,31)(H2,25,26,32)
InChIKeyGBSMTXNPBMAOAN-UHFFFAOYSA-N
MW534.66 g/mol
LogP1.60
Rot. Bonds9

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

2-[[2-(benzenesulfonyl)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[(2-methylphenyl)methylcarbamoylamino]propanoic acid (PubChem CID 87250185) has the molecular formula C24H30N4O6S2 and a molecular weight of 534.66 g/mol. Its IUPAC name is 2-[[2-(benzenesulfonyl)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[(2-methylphenyl)methylcarbamoylamino]propanoic acid.

Molecular Properties

Compound Name2-[[2-(benzenesulfonyl)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[(2-methylphenyl)methylcarbamoylamino]propanoic acid
PubChem CID87250185
Molecular FormulaC24H30N4O6S2
Molecular Weight534.66 g/mol
Exact Mass534.16
IUPAC Name2-[[2-(benzenesulfonyl)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[(2-methylphenyl)methylcarbamoylamino]propanoic acid
SMILESCc1ccccc1CNC(=O)NCC(NC(=O)C1NC(S(=O)(=O)c2ccccc2)SC1(C)C)C(=O)O
InChIInChI=1S/C24H30N4O6S2/c1-15-9-7-8-10-16(15)13-25-22(32)26-14-18(21(30)31)27-20(29)19-24(2,3)35-23(28-19)36(33,34)17-11-5-4-6-12-17/h4-12,18-19,23,28H,13-14H2,1-3H3,(H,27,29)(H,30,31)(H2,25,26,32)
InChIKeyGBSMTXNPBMAOAN-UHFFFAOYSA-N
XLogP1.60
TPSA153.70 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.66
LogP ≤ 51.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

2-hydroxy-3-[(2-methylphenyl)methylcarbamoylamino]propanoic acid
CID 66167152
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
1-(5-methylhexan-2-yl)-3-[(2-methylphenyl)methyl]urea
CID 78833745
4-[(2-methylphenyl)methylcarbamoylamino]butanoic acid
CID 28511327
(4R)-2,2-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide
CID 67308394
3-[(2-methoxyphenyl)methylcarbamoylamino]-2-methylpropanoic acid
CID 62669746
2-[[3-(benzenesulfonyl)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-(benzylcarbamothioylamino)propanoic acid
CID 87250173
2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-(hydrazinecarbonylamino)propanoic acid
CID 138611847
1-[2-(2-chlorophenyl)-2-hydroxyethyl]-3-[(2-methylphenyl)methyl]urea
CID 111454036
1-[(2-methylphenyl)methyl]-3-[(4-methylphenyl)methyl]urea
CID 47133695
(2S)-2-[(2-ethylphenyl)methylcarbamoylamino]-3-hydroxypropanoic acid
CID 64694950

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(benzenesulfonyl)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[(2-methylphenyl)methylcarbamoylamino]propanoic acid?
The IUPAC name of 2-[[2-(benzenesulfonyl)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[(2-methylphenyl)methylcarbamoylamino]propanoic acid (CID 87250185) is 2-[[2-(benzenesulfonyl)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[(2-methylphenyl)methylcarbamoylamino]propanoic acid.
What is the SMILES notation for 2-[[2-(benzenesulfonyl)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[(2-methylphenyl)methylcarbamoylamino]propanoic acid?
The canonical SMILES for 2-[[2-(benzenesulfonyl)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[(2-methylphenyl)methylcarbamoylamino]propanoic acid is Cc1ccccc1CNC(=O)NCC(NC(=O)C1NC(S(=O)(=O)c2ccccc2)SC1(C)C)C(=O)O.
What is the InChIKey of 2-[[2-(benzenesulfonyl)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[(2-methylphenyl)methylcarbamoylamino]propanoic acid?
The InChIKey is GBSMTXNPBMAOAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O6S2/c1-15-9-7-8-10-16(15)13-25-22(32)26-14-18(21(30)31)27-20(29)19-24(2,3)35-23(28-19)36(33,34)17-11-5-4-6-12-17/h4-12,18-19,23,28H,13-14H2,1-3H3,(H,27,29)(H,30,31)(H2,25,26,32).
What are the key properties of 2-[[2-(benzenesulfonyl)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[(2-methylphenyl)methylcarbamoylamino]propanoic acid?
2-[[2-(benzenesulfonyl)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[(2-methylphenyl)methylcarbamoylamino]propanoic acid has a molecular weight of 534.66 g/mol, XLogP of 1.60, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(benzenesulfonyl)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-[(2-methylphenyl)methylcarbamoylamino]propanoic acid is sourced from PubChem (CID 87250185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).