(2R,4S)-5,5-dimethyl-2-[(1R,2S,3S,4R)-1,2,3,4,5-pentaacetyloxypentyl]-1,3-thiazolidine-4-carboxylic acid

C21H31NO12S — CID 12575644

IUPAC(2R,4S)-5,5-dimethyl-2-[(1R,2S,3S,4R)-1,2,3,4,5-pentaacetyloxypentyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCC(=O)OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1N[C@@H](C(=O)O)C(C)(C)S1
InChIInChI=1S/C21H31NO12S/c1-9(23)30-8-14(31-10(2)24)15(32-11(3)25)16(33-12(4)26)17(34-13(5)27)19-22-18(20(28)29)21(6,7)35-19/h14-19,22H,8H2,1-7H3,(H,28,29)/t14-,15+,16+,17-,18+,19-/m1/s1
InChIKeyGTNMWGHRDMSTAW-BPCAWRKVSA-N
MW521.54 g/mol
LogP0.17
Rot. Bonds11

About (2R,4S)-5,5-dimethyl-2-[(1R,2S,3S,4R)-1,2,3,4,5-pentaacetyloxypentyl]-1,3-thiazolidine-4-carboxylic acid

(2R,4S)-5,5-dimethyl-2-[(1R,2S,3S,4R)-1,2,3,4,5-pentaacetyloxypentyl]-1,3-thiazolidine-4-carboxylic acid (PubChem CID 12575644) has the molecular formula C21H31NO12S and a molecular weight of 521.54 g/mol. Its IUPAC name is (2R,4S)-5,5-dimethyl-2-[(1R,2S,3S,4R)-1,2,3,4,5-pentaacetyloxypentyl]-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(2R,4S)-5,5-dimethyl-2-[(1R,2S,3S,4R)-1,2,3,4,5-pentaacetyloxypentyl]-1,3-thiazolidine-4-carboxylic acid
PubChem CID12575644
Molecular FormulaC21H31NO12S
Molecular Weight521.54 g/mol
Exact Mass521.16
IUPAC Name(2R,4S)-5,5-dimethyl-2-[(1R,2S,3S,4R)-1,2,3,4,5-pentaacetyloxypentyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCC(=O)OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1N[C@@H](C(=O)O)C(C)(C)S1
InChIInChI=1S/C21H31NO12S/c1-9(23)30-8-14(31-10(2)24)15(32-11(3)25)16(33-12(4)26)17(34-13(5)27)19-22-18(20(28)29)21(6,7)35-19/h14-19,22H,8H2,1-7H3,(H,28,29)/t14-,15+,16+,17-,18+,19-/m1/s1
InChIKeyGTNMWGHRDMSTAW-BPCAWRKVSA-N
XLogP0.17
TPSA180.83 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.54
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,4S)-5,5-dimethyl-2-[(1R,2S,3S,4R)-1,2,3,4,5-pentaacetyloxypentyl]-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of (2R,4S)-5,5-dimethyl-2-[(1R,2S,3S,4R)-1,2,3,4,5-pentaacetyloxypentyl]-1,3-thiazolidine-4-carboxylic acid (CID 12575644) is (2R,4S)-5,5-dimethyl-2-[(1R,2S,3S,4R)-1,2,3,4,5-pentaacetyloxypentyl]-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for (2R,4S)-5,5-dimethyl-2-[(1R,2S,3S,4R)-1,2,3,4,5-pentaacetyloxypentyl]-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for (2R,4S)-5,5-dimethyl-2-[(1R,2S,3S,4R)-1,2,3,4,5-pentaacetyloxypentyl]-1,3-thiazolidine-4-carboxylic acid is CC(=O)OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1N[C@@H](C(=O)O)C(C)(C)S1.
What is the InChIKey of (2R,4S)-5,5-dimethyl-2-[(1R,2S,3S,4R)-1,2,3,4,5-pentaacetyloxypentyl]-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is GTNMWGHRDMSTAW-BPCAWRKVSA-N. The full InChI is InChI=1S/C21H31NO12S/c1-9(23)30-8-14(31-10(2)24)15(32-11(3)25)16(33-12(4)26)17(34-13(5)27)19-22-18(20(28)29)21(6,7)35-19/h14-19,22H,8H2,1-7H3,(H,28,29)/t14-,15+,16+,17-,18+,19-/m1/s1.
What are the key properties of (2R,4S)-5,5-dimethyl-2-[(1R,2S,3S,4R)-1,2,3,4,5-pentaacetyloxypentyl]-1,3-thiazolidine-4-carboxylic acid?
(2R,4S)-5,5-dimethyl-2-[(1R,2S,3S,4R)-1,2,3,4,5-pentaacetyloxypentyl]-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 521.54 g/mol, XLogP of 0.17, 11 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-5,5-dimethyl-2-[(1R,2S,3S,4R)-1,2,3,4,5-pentaacetyloxypentyl]-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 12575644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).