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

C26H30FN3O6S — CID 67713191

IUPAC2-[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
SMILESC[C@@H](NC(=O)Nc1cccc(CC(=O)O)c1)C(=O)N1[C@@H](c2ccccc2F)SC[C@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C26H30FN3O6S/c1-15(28-25(35)29-17-9-7-8-16(12-17)13-21(31)32)22(33)30-20(24(34)36-26(2,3)4)14-37-23(30)18-10-5-6-11-19(18)27/h5-12,15,20,23H,13-14H2,1-4H3,(H,31,32)(H2,28,29,35)/t15-,20+,23-/m1/s1
InChIKeyHIKLVCOFEKPYRP-ZNRXUEPQSA-N
MW531.61 g/mol
LogP3.95
Rot. Bonds7

About 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

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 (PubChem CID 67713191) has the molecular formula C26H30FN3O6S and a molecular weight of 531.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID67713191
Molecular FormulaC26H30FN3O6S
Molecular Weight531.61 g/mol
Exact Mass531.18
IUPAC Name2-[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
SMILESC[C@@H](NC(=O)Nc1cccc(CC(=O)O)c1)C(=O)N1[C@@H](c2ccccc2F)SC[C@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C26H30FN3O6S/c1-15(28-25(35)29-17-9-7-8-16(12-17)13-21(31)32)22(33)30-20(24(34)36-26(2,3)4)14-37-23(30)18-10-5-6-11-19(18)27/h5-12,15,20,23H,13-14H2,1-4H3,(H,31,32)(H2,28,29,35)/t15-,20+,23-/m1/s1
InChIKeyHIKLVCOFEKPYRP-ZNRXUEPQSA-N
XLogP3.95
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.61
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H](NC(=O)Nc1cccc(CC(=O)O)c1)C(=O)N1[C@@H](c2ccccc2F)SC[C@H]1C(=O)OC(C)(C)C.
What is the InChIKey of 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?
The InChIKey is HIKLVCOFEKPYRP-ZNRXUEPQSA-N. The full InChI is InChI=1S/C26H30FN3O6S/c1-15(28-25(35)29-17-9-7-8-16(12-17)13-21(31)32)22(33)30-20(24(34)36-26(2,3)4)14-37-23(30)18-10-5-6-11-19(18)27/h5-12,15,20,23H,13-14H2,1-4H3,(H,31,32)(H2,28,29,35)/t15-,20+,23-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 531.61 g/mol, XLogP of 3.95, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 67713191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).