(2S,4S,5R,6R)-5-acetamido-6-[(1R,2R)-3-acetyloxy-1,2-dihydroxypropyl]-2-(4-aminophenyl)sulfanyl-4-hydroxyoxane-2-carboxylic acid

C19H26N2O9S — CID 3083419

IUPAC(2S,4S,5R,6R)-5-acetamido-6-[(1R,2R)-3-acetyloxy-1,2-dihydroxypropyl]-2-(4-aminophenyl)sulfanyl-4-hydroxyoxane-2-carboxylic acid
SMILESCC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)COC(C)=O)O[C@@](Sc2ccc(N)cc2)(C(=O)O)C[C@@H]1O
InChIInChI=1S/C19H26N2O9S/c1-9(22)21-15-13(24)7-19(18(27)28,31-12-5-3-11(20)4-6-12)30-17(15)16(26)14(25)8-29-10(2)23/h3-6,13-17,24-26H,7-8,20H2,1-2H3,(H,21,22)(H,27,28)/t13-,14+,15+,16+,17+,19-/m0/s1
InChIKeyUEZSWYSOYUJCRD-DPIHELBLSA-N
MW458.49 g/mol
LogP-0.92
Rot. Bonds8

About (2S,4S,5R,6R)-5-acetamido-6-[(1R,2R)-3-acetyloxy-1,2-dihydroxypropyl]-2-(4-aminophenyl)sulfanyl-4-hydroxyoxane-2-carboxylic acid

(2S,4S,5R,6R)-5-acetamido-6-[(1R,2R)-3-acetyloxy-1,2-dihydroxypropyl]-2-(4-aminophenyl)sulfanyl-4-hydroxyoxane-2-carboxylic acid (PubChem CID 3083419) has the molecular formula C19H26N2O9S and a molecular weight of 458.49 g/mol. Its IUPAC name is (2S,4S,5R,6R)-5-acetamido-6-[(1R,2R)-3-acetyloxy-1,2-dihydroxypropyl]-2-(4-aminophenyl)sulfanyl-4-hydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S,5R,6R)-5-acetamido-6-[(1R,2R)-3-acetyloxy-1,2-dihydroxypropyl]-2-(4-aminophenyl)sulfanyl-4-hydroxyoxane-2-carboxylic acid
PubChem CID3083419
Molecular FormulaC19H26N2O9S
Molecular Weight458.49 g/mol
Exact Mass458.14
IUPAC Name(2S,4S,5R,6R)-5-acetamido-6-[(1R,2R)-3-acetyloxy-1,2-dihydroxypropyl]-2-(4-aminophenyl)sulfanyl-4-hydroxyoxane-2-carboxylic acid
SMILESCC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)COC(C)=O)O[C@@](Sc2ccc(N)cc2)(C(=O)O)C[C@@H]1O
InChIInChI=1S/C19H26N2O9S/c1-9(22)21-15-13(24)7-19(18(27)28,31-12-5-3-11(20)4-6-12)30-17(15)16(26)14(25)8-29-10(2)23/h3-6,13-17,24-26H,7-8,20H2,1-2H3,(H,21,22)(H,27,28)/t13-,14+,15+,16+,17+,19-/m0/s1
InChIKeyUEZSWYSOYUJCRD-DPIHELBLSA-N
XLogP-0.92
TPSA188.64 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.49
LogP ≤ 5-0.92
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2S,4S,5R,6R)-5-acetamido-6-[(1R,2R)-3-acetyloxy-1,2-dihydroxypropyl]-2-(4-aminophenyl)sulfanyl-4-hydroxyoxane-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,4S,5R,6R)-5-acetamido-6-[(1R,2R)-3-acetyloxy-1,2-dihydroxypropyl]-2-(4-aminophenyl)sulfanyl-4-hydroxyoxane-2-carboxylic acid?
The IUPAC name of (2S,4S,5R,6R)-5-acetamido-6-[(1R,2R)-3-acetyloxy-1,2-dihydroxypropyl]-2-(4-aminophenyl)sulfanyl-4-hydroxyoxane-2-carboxylic acid (CID 3083419) is (2S,4S,5R,6R)-5-acetamido-6-[(1R,2R)-3-acetyloxy-1,2-dihydroxypropyl]-2-(4-aminophenyl)sulfanyl-4-hydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,4S,5R,6R)-5-acetamido-6-[(1R,2R)-3-acetyloxy-1,2-dihydroxypropyl]-2-(4-aminophenyl)sulfanyl-4-hydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,4S,5R,6R)-5-acetamido-6-[(1R,2R)-3-acetyloxy-1,2-dihydroxypropyl]-2-(4-aminophenyl)sulfanyl-4-hydroxyoxane-2-carboxylic acid is CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)COC(C)=O)O[C@@](Sc2ccc(N)cc2)(C(=O)O)C[C@@H]1O.
What is the InChIKey of (2S,4S,5R,6R)-5-acetamido-6-[(1R,2R)-3-acetyloxy-1,2-dihydroxypropyl]-2-(4-aminophenyl)sulfanyl-4-hydroxyoxane-2-carboxylic acid?
The InChIKey is UEZSWYSOYUJCRD-DPIHELBLSA-N. The full InChI is InChI=1S/C19H26N2O9S/c1-9(22)21-15-13(24)7-19(18(27)28,31-12-5-3-11(20)4-6-12)30-17(15)16(26)14(25)8-29-10(2)23/h3-6,13-17,24-26H,7-8,20H2,1-2H3,(H,21,22)(H,27,28)/t13-,14+,15+,16+,17+,19-/m0/s1.
What are the key properties of (2S,4S,5R,6R)-5-acetamido-6-[(1R,2R)-3-acetyloxy-1,2-dihydroxypropyl]-2-(4-aminophenyl)sulfanyl-4-hydroxyoxane-2-carboxylic acid?
(2S,4S,5R,6R)-5-acetamido-6-[(1R,2R)-3-acetyloxy-1,2-dihydroxypropyl]-2-(4-aminophenyl)sulfanyl-4-hydroxyoxane-2-carboxylic acid has a molecular weight of 458.49 g/mol, XLogP of -0.92, 8 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5R,6R)-5-acetamido-6-[(1R,2R)-3-acetyloxy-1,2-dihydroxypropyl]-2-(4-aminophenyl)sulfanyl-4-hydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 3083419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).