(2R,3R,4R)-3-acetamido-4-(benzenesulfonamido)-2-[(1R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid

C17H22N2O9S — CID 10159764

IUPAC(2R,3R,4R)-3-acetamido-4-(benzenesulfonamido)-2-[(1R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESCC(=O)N[C@H]1[C@H]([C@H](O)C(O)CO)OC(C(=O)O)=C[C@H]1NS(=O)(=O)c1ccccc1
InChIInChI=1S/C17H22N2O9S/c1-9(21)18-14-11(19-29(26,27)10-5-3-2-4-6-10)7-13(17(24)25)28-16(14)15(23)12(22)8-20/h2-7,11-12,14-16,19-20,22-23H,8H2,1H3,(H,18,21)(H,24,25)/t11-,12?,14-,15-,16-/m1/s1
InChIKeyDPPFXXUQINMSKS-OWQJETMVSA-N
MW430.44 g/mol
LogP-2.08
Rot. Bonds8

About (2R,3R,4R)-3-acetamido-4-(benzenesulfonamido)-2-[(1R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid

(2R,3R,4R)-3-acetamido-4-(benzenesulfonamido)-2-[(1R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid (PubChem CID 10159764) has the molecular formula C17H22N2O9S and a molecular weight of 430.44 g/mol. Its IUPAC name is (2R,3R,4R)-3-acetamido-4-(benzenesulfonamido)-2-[(1R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid.

Molecular Properties

Compound Name(2R,3R,4R)-3-acetamido-4-(benzenesulfonamido)-2-[(1R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
PubChem CID10159764
Molecular FormulaC17H22N2O9S
Molecular Weight430.44 g/mol
Exact Mass430.10
IUPAC Name(2R,3R,4R)-3-acetamido-4-(benzenesulfonamido)-2-[(1R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESCC(=O)N[C@H]1[C@H]([C@H](O)C(O)CO)OC(C(=O)O)=C[C@H]1NS(=O)(=O)c1ccccc1
InChIInChI=1S/C17H22N2O9S/c1-9(21)18-14-11(19-29(26,27)10-5-3-2-4-6-10)7-13(17(24)25)28-16(14)15(23)12(22)8-20/h2-7,11-12,14-16,19-20,22-23H,8H2,1H3,(H,18,21)(H,24,25)/t11-,12?,14-,15-,16-/m1/s1
InChIKeyDPPFXXUQINMSKS-OWQJETMVSA-N
XLogP-2.08
TPSA182.49 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.44
LogP ≤ 5-2.08
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R)-3-acetamido-4-(benzenesulfonamido)-2-[(1R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid?
The IUPAC name of (2R,3R,4R)-3-acetamido-4-(benzenesulfonamido)-2-[(1R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid (CID 10159764) is (2R,3R,4R)-3-acetamido-4-(benzenesulfonamido)-2-[(1R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid.
What is the SMILES notation for (2R,3R,4R)-3-acetamido-4-(benzenesulfonamido)-2-[(1R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid?
The canonical SMILES for (2R,3R,4R)-3-acetamido-4-(benzenesulfonamido)-2-[(1R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid is CC(=O)N[C@H]1[C@H]([C@H](O)C(O)CO)OC(C(=O)O)=C[C@H]1NS(=O)(=O)c1ccccc1.
What is the InChIKey of (2R,3R,4R)-3-acetamido-4-(benzenesulfonamido)-2-[(1R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid?
The InChIKey is DPPFXXUQINMSKS-OWQJETMVSA-N. The full InChI is InChI=1S/C17H22N2O9S/c1-9(21)18-14-11(19-29(26,27)10-5-3-2-4-6-10)7-13(17(24)25)28-16(14)15(23)12(22)8-20/h2-7,11-12,14-16,19-20,22-23H,8H2,1H3,(H,18,21)(H,24,25)/t11-,12?,14-,15-,16-/m1/s1.
What are the key properties of (2R,3R,4R)-3-acetamido-4-(benzenesulfonamido)-2-[(1R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid?
(2R,3R,4R)-3-acetamido-4-(benzenesulfonamido)-2-[(1R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid has a molecular weight of 430.44 g/mol, XLogP of -2.08, 8 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R)-3-acetamido-4-(benzenesulfonamido)-2-[(1R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid is sourced from PubChem (CID 10159764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).