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

C12H20N2O9S — CID 10292454

IUPAC(2R,3R,4S)-3-acetamido-4-(methanesulfonamido)-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(C)(=O)=O
InChIInChI=1S/C12H20N2O9S/c1-5(16)13-9-6(14-24(2,21)22)3-8(12(19)20)23-11(9)10(18)7(17)4-15/h3,6-7,9-11,14-15,17-18H,4H2,1-2H3,(H,13,16)(H,19,20)/t6-,7?,9+,10+,11+/m0/s1
InChIKeyGOHGKRIOMISXIZ-ODTLVGDVSA-N
MW368.36 g/mol
LogP-3.51
Rot. Bonds7

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

(2R,3R,4S)-3-acetamido-4-(methanesulfonamido)-2-[(1R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid (PubChem CID 10292454) has the molecular formula C12H20N2O9S and a molecular weight of 368.36 g/mol. Its IUPAC name is (2R,3R,4S)-3-acetamido-4-(methanesulfonamido)-2-[(1R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid.

Molecular Properties

Compound Name(2R,3R,4S)-3-acetamido-4-(methanesulfonamido)-2-[(1R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
PubChem CID10292454
Molecular FormulaC12H20N2O9S
Molecular Weight368.36 g/mol
Exact Mass368.09
IUPAC Name(2R,3R,4S)-3-acetamido-4-(methanesulfonamido)-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(C)(=O)=O
InChIInChI=1S/C12H20N2O9S/c1-5(16)13-9-6(14-24(2,21)22)3-8(12(19)20)23-11(9)10(18)7(17)4-15/h3,6-7,9-11,14-15,17-18H,4H2,1-2H3,(H,13,16)(H,19,20)/t6-,7?,9+,10+,11+/m0/s1
InChIKeyGOHGKRIOMISXIZ-ODTLVGDVSA-N
XLogP-3.51
TPSA182.49 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.36
LogP ≤ 5-3.51
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Related Compounds

(2R,3R,4R)-3-acetamido-4-(benzenesulfonamido)-2-[(1R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 10159764
(2R,3R,4R)-3-acetamido-4-methyl-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 24828476
(2R,3R,4S)-4-amino-3-(methanesulfonamido)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 10544095
(2R,3R,4S)-3-acetamido-4-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 87926616
(2R,3R,4S)-3-acetamido-4-amino-2-[(1R,2S)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 46936641
(3R)-3-acetamido-4-amino-2-[(1R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 71083230
(2R,3R,4S)-3-acetamido-4-amino-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 70198862
(2R,3R,4S)-3-acetamido-4-(cyclobutanecarbonylamino)-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 135385558
(2R,3R,4R)-3-acetamido-4-(azidomethyl)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 58633215
(2R,3R,4S)-3-acetamido-4-(butylcarbamothioylamino)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 66574218
(3S,4R)-3-acetamido-4-(diaminomethylideneamino)-2-[(1S,2S)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 5275965
(2S,3S,4R)-3-acetamido-4-(diaminomethylideneamino)-2-[(1S,2S)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 5329321

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-3-acetamido-4-(methanesulfonamido)-2-[(1R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid?
The IUPAC name of (2R,3R,4S)-3-acetamido-4-(methanesulfonamido)-2-[(1R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid (CID 10292454) is (2R,3R,4S)-3-acetamido-4-(methanesulfonamido)-2-[(1R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid.
What is the SMILES notation for (2R,3R,4S)-3-acetamido-4-(methanesulfonamido)-2-[(1R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid?
The canonical SMILES for (2R,3R,4S)-3-acetamido-4-(methanesulfonamido)-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(C)(=O)=O.
What is the InChIKey of (2R,3R,4S)-3-acetamido-4-(methanesulfonamido)-2-[(1R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid?
The InChIKey is GOHGKRIOMISXIZ-ODTLVGDVSA-N. The full InChI is InChI=1S/C12H20N2O9S/c1-5(16)13-9-6(14-24(2,21)22)3-8(12(19)20)23-11(9)10(18)7(17)4-15/h3,6-7,9-11,14-15,17-18H,4H2,1-2H3,(H,13,16)(H,19,20)/t6-,7?,9+,10+,11+/m0/s1.
What are the key properties of (2R,3R,4S)-3-acetamido-4-(methanesulfonamido)-2-[(1R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid?
(2R,3R,4S)-3-acetamido-4-(methanesulfonamido)-2-[(1R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid has a molecular weight of 368.36 g/mol, XLogP of -3.51, 7 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-3-acetamido-4-(methanesulfonamido)-2-[(1R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid is sourced from PubChem (CID 10292454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).