2-[[(4R)-3-benzoyl-2-phenyl-1,3-thiazolidin-4-yl]methyl-undecanoylamino]acetic acid

C30H40N2O4S — CID 70695341

IUPAC2-[[(4R)-3-benzoyl-2-phenyl-1,3-thiazolidin-4-yl]methyl-undecanoylamino]acetic acid
SMILESCCCCCCCCCCC(=O)N(CC(=O)O)C[C@@H]1CSC(c2ccccc2)N1C(=O)c1ccccc1
InChIInChI=1S/C30H40N2O4S/c1-2-3-4-5-6-7-8-15-20-27(33)31(22-28(34)35)21-26-23-37-30(25-18-13-10-14-19-25)32(26)29(36)24-16-11-9-12-17-24/h9-14,16-19,26,30H,2-8,15,20-23H2,1H3,(H,34,35)/t26-,30?/m1/s1
InChIKeyZFQYLVUOAYWJDH-FIQOPJFZSA-N
MW524.73 g/mol
LogP6.39
Rot. Bonds15

About 2-[[(4R)-3-benzoyl-2-phenyl-1,3-thiazolidin-4-yl]methyl-undecanoylamino]acetic acid

2-[[(4R)-3-benzoyl-2-phenyl-1,3-thiazolidin-4-yl]methyl-undecanoylamino]acetic acid (PubChem CID 70695341) has the molecular formula C30H40N2O4S and a molecular weight of 524.73 g/mol. Its IUPAC name is 2-[[(4R)-3-benzoyl-2-phenyl-1,3-thiazolidin-4-yl]methyl-undecanoylamino]acetic acid.

Molecular Properties

Compound Name2-[[(4R)-3-benzoyl-2-phenyl-1,3-thiazolidin-4-yl]methyl-undecanoylamino]acetic acid
PubChem CID70695341
Molecular FormulaC30H40N2O4S
Molecular Weight524.73 g/mol
Exact Mass524.27
IUPAC Name2-[[(4R)-3-benzoyl-2-phenyl-1,3-thiazolidin-4-yl]methyl-undecanoylamino]acetic acid
SMILESCCCCCCCCCCC(=O)N(CC(=O)O)C[C@@H]1CSC(c2ccccc2)N1C(=O)c1ccccc1
InChIInChI=1S/C30H40N2O4S/c1-2-3-4-5-6-7-8-15-20-27(33)31(22-28(34)35)21-26-23-37-30(25-18-13-10-14-19-25)32(26)29(36)24-16-11-9-12-17-24/h9-14,16-19,26,30H,2-8,15,20-23H2,1H3,(H,34,35)/t26-,30?/m1/s1
InChIKeyZFQYLVUOAYWJDH-FIQOPJFZSA-N
XLogP6.39
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.73
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(4R)-3-benzoyl-2-phenyl-1,3-thiazolidin-4-yl]methyl-undecanoylamino]acetic acid?
The IUPAC name of 2-[[(4R)-3-benzoyl-2-phenyl-1,3-thiazolidin-4-yl]methyl-undecanoylamino]acetic acid (CID 70695341) is 2-[[(4R)-3-benzoyl-2-phenyl-1,3-thiazolidin-4-yl]methyl-undecanoylamino]acetic acid.
What is the SMILES notation for 2-[[(4R)-3-benzoyl-2-phenyl-1,3-thiazolidin-4-yl]methyl-undecanoylamino]acetic acid?
The canonical SMILES for 2-[[(4R)-3-benzoyl-2-phenyl-1,3-thiazolidin-4-yl]methyl-undecanoylamino]acetic acid is CCCCCCCCCCC(=O)N(CC(=O)O)C[C@@H]1CSC(c2ccccc2)N1C(=O)c1ccccc1.
What is the InChIKey of 2-[[(4R)-3-benzoyl-2-phenyl-1,3-thiazolidin-4-yl]methyl-undecanoylamino]acetic acid?
The InChIKey is ZFQYLVUOAYWJDH-FIQOPJFZSA-N. The full InChI is InChI=1S/C30H40N2O4S/c1-2-3-4-5-6-7-8-15-20-27(33)31(22-28(34)35)21-26-23-37-30(25-18-13-10-14-19-25)32(26)29(36)24-16-11-9-12-17-24/h9-14,16-19,26,30H,2-8,15,20-23H2,1H3,(H,34,35)/t26-,30?/m1/s1.
What are the key properties of 2-[[(4R)-3-benzoyl-2-phenyl-1,3-thiazolidin-4-yl]methyl-undecanoylamino]acetic acid?
2-[[(4R)-3-benzoyl-2-phenyl-1,3-thiazolidin-4-yl]methyl-undecanoylamino]acetic acid has a molecular weight of 524.73 g/mol, XLogP of 6.39, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4R)-3-benzoyl-2-phenyl-1,3-thiazolidin-4-yl]methyl-undecanoylamino]acetic acid is sourced from PubChem (CID 70695341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).