(2S,4R,5R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-(4-methylphenyl)sulfinyloxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid

C18H25NO10S — CID 71158688

IUPAC(2S,4R,5R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-(4-methylphenyl)sulfinyloxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid
SMILESCC(=O)N[C@H]1C([C@H](O)[C@H](O)COS(=O)c2ccc(C)cc2)O[C@](O)(C(=O)O)C[C@H]1O
InChIInChI=1S/C18H25NO10S/c1-9-3-5-11(6-4-9)30(27)28-8-13(22)15(23)16-14(19-10(2)20)12(21)7-18(26,29-16)17(24)25/h3-6,12-16,21-23,26H,7-8H2,1-2H3,(H,19,20)(H,24,25)/t12-,13-,14-,15-,16?,18+,30?/m1/s1
InChIKeyAOFWEGVWYFSDGW-PJLTULIMSA-N
MW447.46 g/mol
LogP-1.82
Rot. Bonds8

About (2S,4R,5R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-(4-methylphenyl)sulfinyloxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid

(2S,4R,5R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-(4-methylphenyl)sulfinyloxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid (PubChem CID 71158688) has the molecular formula C18H25NO10S and a molecular weight of 447.46 g/mol. Its IUPAC name is (2S,4R,5R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-(4-methylphenyl)sulfinyloxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R,5R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-(4-methylphenyl)sulfinyloxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid
PubChem CID71158688
Molecular FormulaC18H25NO10S
Molecular Weight447.46 g/mol
Exact Mass447.12
IUPAC Name(2S,4R,5R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-(4-methylphenyl)sulfinyloxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid
SMILESCC(=O)N[C@H]1C([C@H](O)[C@H](O)COS(=O)c2ccc(C)cc2)O[C@](O)(C(=O)O)C[C@H]1O
InChIInChI=1S/C18H25NO10S/c1-9-3-5-11(6-4-9)30(27)28-8-13(22)15(23)16-14(19-10(2)20)12(21)7-18(26,29-16)17(24)25/h3-6,12-16,21-23,26H,7-8H2,1-2H3,(H,19,20)(H,24,25)/t12-,13-,14-,15-,16?,18+,30?/m1/s1
InChIKeyAOFWEGVWYFSDGW-PJLTULIMSA-N
XLogP-1.82
TPSA182.85 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.46
LogP ≤ 5-1.82
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2S,4R,5R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-(4-methylphenyl)sulfinyloxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid?
The IUPAC name of (2S,4R,5R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-(4-methylphenyl)sulfinyloxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid (CID 71158688) is (2S,4R,5R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-(4-methylphenyl)sulfinyloxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,4R,5R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-(4-methylphenyl)sulfinyloxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,4R,5R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-(4-methylphenyl)sulfinyloxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid is CC(=O)N[C@H]1C([C@H](O)[C@H](O)COS(=O)c2ccc(C)cc2)O[C@](O)(C(=O)O)C[C@H]1O.
What is the InChIKey of (2S,4R,5R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-(4-methylphenyl)sulfinyloxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid?
The InChIKey is AOFWEGVWYFSDGW-PJLTULIMSA-N. The full InChI is InChI=1S/C18H25NO10S/c1-9-3-5-11(6-4-9)30(27)28-8-13(22)15(23)16-14(19-10(2)20)12(21)7-18(26,29-16)17(24)25/h3-6,12-16,21-23,26H,7-8H2,1-2H3,(H,19,20)(H,24,25)/t12-,13-,14-,15-,16?,18+,30?/m1/s1.
What are the key properties of (2S,4R,5R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-(4-methylphenyl)sulfinyloxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid?
(2S,4R,5R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-(4-methylphenyl)sulfinyloxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid has a molecular weight of 447.46 g/mol, XLogP of -1.82, 8 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,5R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-(4-methylphenyl)sulfinyloxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 71158688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).