2-[3-[[2-[2-benzyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidin-3-yl]-2-oxoethyl]carbamoylamino]phenyl]acetic acid

C26H31N3O6S — CID 19046197

IUPAC2-[3-[[2-[2-benzyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidin-3-yl]-2-oxoethyl]carbamoylamino]phenyl]acetic acid
SMILESCC(C)(C)OC(=O)C1CSC(Cc2ccccc2)N1C(=O)CNC(=O)Nc1cccc(CC(=O)O)c1
InChIInChI=1S/C26H31N3O6S/c1-26(2,3)35-24(33)20-16-36-22(13-17-8-5-4-6-9-17)29(20)21(30)15-27-25(34)28-19-11-7-10-18(12-19)14-23(31)32/h4-12,20,22H,13-16H2,1-3H3,(H,31,32)(H2,27,28,34)
InChIKeyUQLYLLSTEKNUFR-UHFFFAOYSA-N
MW513.62 g/mol
LogP3.29
Rot. Bonds8

About 2-[3-[[2-[2-benzyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidin-3-yl]-2-oxoethyl]carbamoylamino]phenyl]acetic acid

2-[3-[[2-[2-benzyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidin-3-yl]-2-oxoethyl]carbamoylamino]phenyl]acetic acid (PubChem CID 19046197) has the molecular formula C26H31N3O6S and a molecular weight of 513.62 g/mol. Its IUPAC name is 2-[3-[[2-[2-benzyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidin-3-yl]-2-oxoethyl]carbamoylamino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[[2-[2-benzyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidin-3-yl]-2-oxoethyl]carbamoylamino]phenyl]acetic acid
PubChem CID19046197
Molecular FormulaC26H31N3O6S
Molecular Weight513.62 g/mol
Exact Mass513.19
IUPAC Name2-[3-[[2-[2-benzyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidin-3-yl]-2-oxoethyl]carbamoylamino]phenyl]acetic acid
SMILESCC(C)(C)OC(=O)C1CSC(Cc2ccccc2)N1C(=O)CNC(=O)Nc1cccc(CC(=O)O)c1
InChIInChI=1S/C26H31N3O6S/c1-26(2,3)35-24(33)20-16-36-22(13-17-8-5-4-6-9-17)29(20)21(30)15-27-25(34)28-19-11-7-10-18(12-19)14-23(31)32/h4-12,20,22H,13-16H2,1-3H3,(H,31,32)(H2,27,28,34)
InChIKeyUQLYLLSTEKNUFR-UHFFFAOYSA-N
XLogP3.29
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.62
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[2-[2-benzyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidin-3-yl]-2-oxoethyl]carbamoylamino]phenyl]acetic acid?
The IUPAC name of 2-[3-[[2-[2-benzyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidin-3-yl]-2-oxoethyl]carbamoylamino]phenyl]acetic acid (CID 19046197) is 2-[3-[[2-[2-benzyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidin-3-yl]-2-oxoethyl]carbamoylamino]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[[2-[2-benzyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidin-3-yl]-2-oxoethyl]carbamoylamino]phenyl]acetic acid?
The canonical SMILES for 2-[3-[[2-[2-benzyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidin-3-yl]-2-oxoethyl]carbamoylamino]phenyl]acetic acid is CC(C)(C)OC(=O)C1CSC(Cc2ccccc2)N1C(=O)CNC(=O)Nc1cccc(CC(=O)O)c1.
What is the InChIKey of 2-[3-[[2-[2-benzyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidin-3-yl]-2-oxoethyl]carbamoylamino]phenyl]acetic acid?
The InChIKey is UQLYLLSTEKNUFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O6S/c1-26(2,3)35-24(33)20-16-36-22(13-17-8-5-4-6-9-17)29(20)21(30)15-27-25(34)28-19-11-7-10-18(12-19)14-23(31)32/h4-12,20,22H,13-16H2,1-3H3,(H,31,32)(H2,27,28,34).
What are the key properties of 2-[3-[[2-[2-benzyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidin-3-yl]-2-oxoethyl]carbamoylamino]phenyl]acetic acid?
2-[3-[[2-[2-benzyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidin-3-yl]-2-oxoethyl]carbamoylamino]phenyl]acetic acid has a molecular weight of 513.62 g/mol, XLogP of 3.29, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[2-[2-benzyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidin-3-yl]-2-oxoethyl]carbamoylamino]phenyl]acetic acid is sourced from PubChem (CID 19046197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).