2-[(2S,3S,6S)-2-(hydroxymethyl)-3-[(4-methylphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]acetic acid

C15H19NO6S — CID 54640172

IUPAC2-[(2S,3S,6S)-2-(hydroxymethyl)-3-[(4-methylphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]acetic acid
SMILESCc1ccc(S(=O)(=O)N[C@H]2C=C[C@H](CC(=O)O)O[C@@H]2CO)cc1
InChIInChI=1S/C15H19NO6S/c1-10-2-5-12(6-3-10)23(20,21)16-13-7-4-11(8-15(18)19)22-14(13)9-17/h2-7,11,13-14,16-17H,8-9H2,1H3,(H,18,19)/t11-,13+,14-/m1/s1
InChIKeyGUDXKJZEBVMQGW-KWCYVHTRSA-N
MW341.39 g/mol
LogP0.43
Rot. Bonds6

About 2-[(2S,3S,6S)-2-(hydroxymethyl)-3-[(4-methylphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]acetic acid

2-[(2S,3S,6S)-2-(hydroxymethyl)-3-[(4-methylphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]acetic acid (PubChem CID 54640172) has the molecular formula C15H19NO6S and a molecular weight of 341.39 g/mol. Its IUPAC name is 2-[(2S,3S,6S)-2-(hydroxymethyl)-3-[(4-methylphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S,3S,6S)-2-(hydroxymethyl)-3-[(4-methylphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]acetic acid
PubChem CID54640172
Molecular FormulaC15H19NO6S
Molecular Weight341.39 g/mol
Exact Mass341.09
IUPAC Name2-[(2S,3S,6S)-2-(hydroxymethyl)-3-[(4-methylphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]acetic acid
SMILESCc1ccc(S(=O)(=O)N[C@H]2C=C[C@H](CC(=O)O)O[C@@H]2CO)cc1
InChIInChI=1S/C15H19NO6S/c1-10-2-5-12(6-3-10)23(20,21)16-13-7-4-11(8-15(18)19)22-14(13)9-17/h2-7,11,13-14,16-17H,8-9H2,1H3,(H,18,19)/t11-,13+,14-/m1/s1
InChIKeyGUDXKJZEBVMQGW-KWCYVHTRSA-N
XLogP0.43
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 50.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Threonine, N-(p-tolylsulfonyl)-
CID 351573
(S)-methyl 3-hydroxy-2-(4-methylphenylsulfonamido)propanoate
CID 6928423
[(2R,3S,6S)-3-acetyloxy-6-[(4-methylphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 52944632
[(2R,3R,6S)-3-acetyloxy-6-[(4-methylphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 52949418
methyl 2-[(2S,3S,6R)-3-[(3-fluorophenyl)sulfonylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate
CID 53382585
methyl 2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]oxan-2-yl]acetate
CID 53382592
Methyl 3-hydroxy-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 2802211
N-Tosyl-l-threonine
CID 745780
methyl (E,5R,6S,7E)-7-[[(2R,3S,6R)-2-(hydroxymethyl)-6-prop-2-enyl-3,6-dihydro-2H-pyran-3-yl]oxyimino]-5-methyl-6-[(4-methylphenyl)sulfonylamino]hept-3-enoate
CID 9556043
methyl (Z,5R,6S,7Z)-7-[[(2R,3R,6R)-2-(hydroxymethyl)-6-prop-2-enyl-3,6-dihydro-2H-pyran-3-yl]oxyimino]-5-methyl-6-[(4-methylphenyl)sulfonylamino]hept-3-enoate
CID 16758435
2-[(2R,3R,6S)-2-(hydroxymethyl)-3-[(4-methylphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]-N-(2-methoxyethyl)acetamide
CID 54641393
N-[(1R,6Z,8R,9R,14Z,16R,17R,20S)-20-hydroxy-8,16-dimethyl-4,12-dioxo-3,11,21-trioxabicyclo[15.3.1]henicosa-6,14,18-trien-9-yl]-4-methylbenzenesulfonamide
CID 16758259

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3S,6S)-2-(hydroxymethyl)-3-[(4-methylphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]acetic acid?
The IUPAC name of 2-[(2S,3S,6S)-2-(hydroxymethyl)-3-[(4-methylphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]acetic acid (CID 54640172) is 2-[(2S,3S,6S)-2-(hydroxymethyl)-3-[(4-methylphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]acetic acid.
What is the SMILES notation for 2-[(2S,3S,6S)-2-(hydroxymethyl)-3-[(4-methylphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]acetic acid?
The canonical SMILES for 2-[(2S,3S,6S)-2-(hydroxymethyl)-3-[(4-methylphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]acetic acid is Cc1ccc(S(=O)(=O)N[C@H]2C=C[C@H](CC(=O)O)O[C@@H]2CO)cc1.
What is the InChIKey of 2-[(2S,3S,6S)-2-(hydroxymethyl)-3-[(4-methylphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]acetic acid?
The InChIKey is GUDXKJZEBVMQGW-KWCYVHTRSA-N. The full InChI is InChI=1S/C15H19NO6S/c1-10-2-5-12(6-3-10)23(20,21)16-13-7-4-11(8-15(18)19)22-14(13)9-17/h2-7,11,13-14,16-17H,8-9H2,1H3,(H,18,19)/t11-,13+,14-/m1/s1.
What are the key properties of 2-[(2S,3S,6S)-2-(hydroxymethyl)-3-[(4-methylphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]acetic acid?
2-[(2S,3S,6S)-2-(hydroxymethyl)-3-[(4-methylphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]acetic acid has a molecular weight of 341.39 g/mol, XLogP of 0.43, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3S,6S)-2-(hydroxymethyl)-3-[(4-methylphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]acetic acid is sourced from PubChem (CID 54640172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).