(4R)-3-(11-carboxyundecanoyl)-2-(3,4,5-trimethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid

C25H37NO8S — CID 54573962

IUPAC(4R)-3-(11-carboxyundecanoyl)-2-(3,4,5-trimethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
SMILESCOc1cc(C2SC[C@@H](C(=O)O)N2C(=O)CCCCCCCCCCC(=O)O)cc(OC)c1OC
InChIInChI=1S/C25H37NO8S/c1-32-19-14-17(15-20(33-2)23(19)34-3)24-26(18(16-35-24)25(30)31)21(27)12-10-8-6-4-5-7-9-11-13-22(28)29/h14-15,18,24H,4-13,16H2,1-3H3,(H,28,29)(H,30,31)/t18-,24?/m0/s1
InChIKeyZZGNJMFYLBVLLF-VEXWJQHLSA-N
MW511.64 g/mol
LogP4.73
Rot. Bonds16

About (4R)-3-(11-carboxyundecanoyl)-2-(3,4,5-trimethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid

(4R)-3-(11-carboxyundecanoyl)-2-(3,4,5-trimethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid (PubChem CID 54573962) has the molecular formula C25H37NO8S and a molecular weight of 511.64 g/mol. Its IUPAC name is (4R)-3-(11-carboxyundecanoyl)-2-(3,4,5-trimethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(4R)-3-(11-carboxyundecanoyl)-2-(3,4,5-trimethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
PubChem CID54573962
Molecular FormulaC25H37NO8S
Molecular Weight511.64 g/mol
Exact Mass511.22
IUPAC Name(4R)-3-(11-carboxyundecanoyl)-2-(3,4,5-trimethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
SMILESCOc1cc(C2SC[C@@H](C(=O)O)N2C(=O)CCCCCCCCCCC(=O)O)cc(OC)c1OC
InChIInChI=1S/C25H37NO8S/c1-32-19-14-17(15-20(33-2)23(19)34-3)24-26(18(16-35-24)25(30)31)21(27)12-10-8-6-4-5-7-9-11-13-22(28)29/h14-15,18,24H,4-13,16H2,1-3H3,(H,28,29)(H,30,31)/t18-,24?/m0/s1
InChIKeyZZGNJMFYLBVLLF-VEXWJQHLSA-N
XLogP4.73
TPSA122.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.64
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 (4R)-3-(11-carboxyundecanoyl)-2-(3,4,5-trimethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of (4R)-3-(11-carboxyundecanoyl)-2-(3,4,5-trimethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid (CID 54573962) is (4R)-3-(11-carboxyundecanoyl)-2-(3,4,5-trimethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for (4R)-3-(11-carboxyundecanoyl)-2-(3,4,5-trimethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for (4R)-3-(11-carboxyundecanoyl)-2-(3,4,5-trimethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid is COc1cc(C2SC[C@@H](C(=O)O)N2C(=O)CCCCCCCCCCC(=O)O)cc(OC)c1OC.
What is the InChIKey of (4R)-3-(11-carboxyundecanoyl)-2-(3,4,5-trimethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is ZZGNJMFYLBVLLF-VEXWJQHLSA-N. The full InChI is InChI=1S/C25H37NO8S/c1-32-19-14-17(15-20(33-2)23(19)34-3)24-26(18(16-35-24)25(30)31)21(27)12-10-8-6-4-5-7-9-11-13-22(28)29/h14-15,18,24H,4-13,16H2,1-3H3,(H,28,29)(H,30,31)/t18-,24?/m0/s1.
What are the key properties of (4R)-3-(11-carboxyundecanoyl)-2-(3,4,5-trimethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid?
(4R)-3-(11-carboxyundecanoyl)-2-(3,4,5-trimethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 511.64 g/mol, XLogP of 4.73, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-(11-carboxyundecanoyl)-2-(3,4,5-trimethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 54573962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).