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

C23H33NO13S — CID 2825732

IUPAC(2S,4R)-3-acetyl-5,5-dimethyl-2-[(1S,2R,3R,4S)-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]1SC(C)(C)[C@@H](C(=O)O)N1C(C)=O
InChIInChI=1S/C23H33NO13S/c1-10(25)24-20(22(31)32)23(7,8)38-21(24)19(37-15(6)30)18(36-14(5)29)17(35-13(4)28)16(34-12(3)27)9-33-11(2)26/h16-21H,9H2,1-8H3,(H,31,32)/t16-,17+,18+,19-,20+,21-/m0/s1
InChIKeyNJWBLNHSCNEHRE-VXAANUECSA-N
MW563.58 g/mol
LogP0.43
Rot. Bonds11

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

(2S,4R)-3-acetyl-5,5-dimethyl-2-[(1S,2R,3R,4S)-1,2,3,4,5-pentaacetyloxypentyl]-1,3-thiazolidine-4-carboxylic acid (PubChem CID 2825732) has the molecular formula C23H33NO13S and a molecular weight of 563.58 g/mol. Its IUPAC name is (2S,4R)-3-acetyl-5,5-dimethyl-2-[(1S,2R,3R,4S)-1,2,3,4,5-pentaacetyloxypentyl]-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-3-acetyl-5,5-dimethyl-2-[(1S,2R,3R,4S)-1,2,3,4,5-pentaacetyloxypentyl]-1,3-thiazolidine-4-carboxylic acid
PubChem CID2825732
Molecular FormulaC23H33NO13S
Molecular Weight563.58 g/mol
Exact Mass563.17
IUPAC Name(2S,4R)-3-acetyl-5,5-dimethyl-2-[(1S,2R,3R,4S)-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]1SC(C)(C)[C@@H](C(=O)O)N1C(C)=O
InChIInChI=1S/C23H33NO13S/c1-10(25)24-20(22(31)32)23(7,8)38-21(24)19(37-15(6)30)18(36-14(5)29)17(35-13(4)28)16(34-12(3)27)9-33-11(2)26/h16-21H,9H2,1-8H3,(H,31,32)/t16-,17+,18+,19-,20+,21-/m0/s1
InChIKeyNJWBLNHSCNEHRE-VXAANUECSA-N
XLogP0.43
TPSA189.11 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.58
LogP ≤ 50.43
H-Bond Donors ≤ 51
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 (2S,4R)-3-acetyl-5,5-dimethyl-2-[(1S,2R,3R,4S)-1,2,3,4,5-pentaacetyloxypentyl]-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of (2S,4R)-3-acetyl-5,5-dimethyl-2-[(1S,2R,3R,4S)-1,2,3,4,5-pentaacetyloxypentyl]-1,3-thiazolidine-4-carboxylic acid (CID 2825732) is (2S,4R)-3-acetyl-5,5-dimethyl-2-[(1S,2R,3R,4S)-1,2,3,4,5-pentaacetyloxypentyl]-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for (2S,4R)-3-acetyl-5,5-dimethyl-2-[(1S,2R,3R,4S)-1,2,3,4,5-pentaacetyloxypentyl]-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for (2S,4R)-3-acetyl-5,5-dimethyl-2-[(1S,2R,3R,4S)-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]1SC(C)(C)[C@@H](C(=O)O)N1C(C)=O.
What is the InChIKey of (2S,4R)-3-acetyl-5,5-dimethyl-2-[(1S,2R,3R,4S)-1,2,3,4,5-pentaacetyloxypentyl]-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is NJWBLNHSCNEHRE-VXAANUECSA-N. The full InChI is InChI=1S/C23H33NO13S/c1-10(25)24-20(22(31)32)23(7,8)38-21(24)19(37-15(6)30)18(36-14(5)29)17(35-13(4)28)16(34-12(3)27)9-33-11(2)26/h16-21H,9H2,1-8H3,(H,31,32)/t16-,17+,18+,19-,20+,21-/m0/s1.
What are the key properties of (2S,4R)-3-acetyl-5,5-dimethyl-2-[(1S,2R,3R,4S)-1,2,3,4,5-pentaacetyloxypentyl]-1,3-thiazolidine-4-carboxylic acid?
(2S,4R)-3-acetyl-5,5-dimethyl-2-[(1S,2R,3R,4S)-1,2,3,4,5-pentaacetyloxypentyl]-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 563.58 g/mol, XLogP of 0.43, 11 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-3-acetyl-5,5-dimethyl-2-[(1S,2R,3R,4S)-1,2,3,4,5-pentaacetyloxypentyl]-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 2825732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).