3-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-2-naphthalen-1-yl-1,3-thiazolidin-3-yl]acetyl]carbamoylamino]benzoic acid

C28H29N3O6S — CID 19968112

IUPAC3-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-2-naphthalen-1-yl-1,3-thiazolidin-3-yl]acetyl]carbamoylamino]benzoic acid
SMILESCC(C)(C)OC(=O)C1CSC(c2cccc3ccccc23)N1CC(=O)NC(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C28H29N3O6S/c1-28(2,3)37-26(35)22-16-38-24(21-13-7-9-17-8-4-5-12-20(17)21)31(22)15-23(32)30-27(36)29-19-11-6-10-18(14-19)25(33)34/h4-14,22,24H,15-16H2,1-3H3,(H,33,34)(H2,29,30,32,36)
InChIKeyHGJTZFNJYTWSKT-UHFFFAOYSA-N
MW535.62 g/mol
LogP4.64
Rot. Bonds6

About 3-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-2-naphthalen-1-yl-1,3-thiazolidin-3-yl]acetyl]carbamoylamino]benzoic acid

3-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-2-naphthalen-1-yl-1,3-thiazolidin-3-yl]acetyl]carbamoylamino]benzoic acid (PubChem CID 19968112) has the molecular formula C28H29N3O6S and a molecular weight of 535.62 g/mol. Its IUPAC name is 3-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-2-naphthalen-1-yl-1,3-thiazolidin-3-yl]acetyl]carbamoylamino]benzoic acid.

Molecular Properties

Compound Name3-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-2-naphthalen-1-yl-1,3-thiazolidin-3-yl]acetyl]carbamoylamino]benzoic acid
PubChem CID19968112
Molecular FormulaC28H29N3O6S
Molecular Weight535.62 g/mol
Exact Mass535.18
IUPAC Name3-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-2-naphthalen-1-yl-1,3-thiazolidin-3-yl]acetyl]carbamoylamino]benzoic acid
SMILESCC(C)(C)OC(=O)C1CSC(c2cccc3ccccc23)N1CC(=O)NC(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C28H29N3O6S/c1-28(2,3)37-26(35)22-16-38-24(21-13-7-9-17-8-4-5-12-20(17)21)31(22)15-23(32)30-27(36)29-19-11-6-10-18(14-19)25(33)34/h4-14,22,24H,15-16H2,1-3H3,(H,33,34)(H2,29,30,32,36)
InChIKeyHGJTZFNJYTWSKT-UHFFFAOYSA-N
XLogP4.64
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.62
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl (2R,4R)-3-[(1R)-1-hydroxy-2-[[3-(2-trimethylsilylethoxycarbonyl)phenyl]carbamoylamino]ethyl]-2-phenyl-1,3-thiazolidine-4-carboxylate
CID 139824377
tert-butyl (2S,5R)-1-[2-[(3-methoxycarbonylphenyl)carbamoylamino]acetyl]-5-phenylpyrrolidine-2-carboxylate
CID 56995835
2-[3-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenyl-1,3-thiazolidin-3-yl]-2-oxoethyl]carbamoylamino]phenyl]acetic acid
CID 19968213
2-[3-[[(2R)-1-[(2R,4R)-2-(2-fluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidin-3-yl]-1-oxopropan-2-yl]carbamoylamino]phenyl]acetic acid
CID 67713191
tert-butyl (2R,4R)-2-(2-fluorophenyl)-3-[2-[[3-(2-hydroxyethyl)phenyl]carbamoylamino]acetyl]-1,3-thiazolidine-4-carboxylate
CID 54073077
2-[3-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenyl-1,3-thiazolidin-3-yl]-2-oxoethyl]carbamoylamino]phenyl]acetate
CID 19968212
tert-butyl (2S,5R)-1-[2-[(3-ethoxycarbonylphenyl)carbamoylamino]acetyl]-5-phenylpyrrolidine-2-carboxylate
CID 57209305
2-[3-[[2-[(2R,4R)-2-(2,3-difluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidin-3-yl]-2-oxoethyl]carbamoylamino]phenyl]propanoic acid
CID 54052487
tert-butyl (4R)-2-(5-methylthiophen-2-yl)-3-[2-[[3-(2-trimethylsilylethoxycarbonyl)phenyl]carbamoylamino]acetyl]-1,3-thiazolidine-4-carboxylate
CID 139824366
tert-butyl (2R,4R)-2-(2,3-difluorophenyl)-3-[2-[[3-(2-methoxy-2-oxoethyl)phenyl]carbamoylamino]acetyl]-1,3-thiazolidine-4-carboxylate
CID 86750542
3-[[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]amino]benzoic acid
CID 165430418
3-[[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]amino]benzoic acid
CID 165430419

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-2-naphthalen-1-yl-1,3-thiazolidin-3-yl]acetyl]carbamoylamino]benzoic acid?
The IUPAC name of 3-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-2-naphthalen-1-yl-1,3-thiazolidin-3-yl]acetyl]carbamoylamino]benzoic acid (CID 19968112) is 3-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-2-naphthalen-1-yl-1,3-thiazolidin-3-yl]acetyl]carbamoylamino]benzoic acid.
What is the SMILES notation for 3-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-2-naphthalen-1-yl-1,3-thiazolidin-3-yl]acetyl]carbamoylamino]benzoic acid?
The canonical SMILES for 3-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-2-naphthalen-1-yl-1,3-thiazolidin-3-yl]acetyl]carbamoylamino]benzoic acid is CC(C)(C)OC(=O)C1CSC(c2cccc3ccccc23)N1CC(=O)NC(=O)Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-2-naphthalen-1-yl-1,3-thiazolidin-3-yl]acetyl]carbamoylamino]benzoic acid?
The InChIKey is HGJTZFNJYTWSKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O6S/c1-28(2,3)37-26(35)22-16-38-24(21-13-7-9-17-8-4-5-12-20(17)21)31(22)15-23(32)30-27(36)29-19-11-6-10-18(14-19)25(33)34/h4-14,22,24H,15-16H2,1-3H3,(H,33,34)(H2,29,30,32,36).
What are the key properties of 3-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-2-naphthalen-1-yl-1,3-thiazolidin-3-yl]acetyl]carbamoylamino]benzoic acid?
3-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-2-naphthalen-1-yl-1,3-thiazolidin-3-yl]acetyl]carbamoylamino]benzoic acid has a molecular weight of 535.62 g/mol, XLogP of 4.64, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-2-naphthalen-1-yl-1,3-thiazolidin-3-yl]acetyl]carbamoylamino]benzoic acid is sourced from PubChem (CID 19968112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).