(2R,3R,4S)-3-acetamido-2-[(1R,2R)-3-benzamido-1,2-dihydroxypropyl]-4-hydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid

C18H22N2O8 — CID 52948770

IUPAC(2R,3R,4S)-3-acetamido-2-[(1R,2R)-3-benzamido-1,2-dihydroxypropyl]-4-hydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESCC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CNC(=O)c2ccccc2)OC(C(=O)O)=C[C@@H]1O
InChIInChI=1S/C18H22N2O8/c1-9(21)20-14-11(22)7-13(18(26)27)28-16(14)15(24)12(23)8-19-17(25)10-5-3-2-4-6-10/h2-7,11-12,14-16,22-24H,8H2,1H3,(H,19,25)(H,20,21)(H,26,27)/t11-,12+,14+,15+,16+/m0/s1
InChIKeyZIGQEQQUVHQXEH-OVJXPFRRSA-N
MW394.38 g/mol
LogP-1.63
Rot. Bonds7

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

(2R,3R,4S)-3-acetamido-2-[(1R,2R)-3-benzamido-1,2-dihydroxypropyl]-4-hydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid (PubChem CID 52948770) has the molecular formula C18H22N2O8 and a molecular weight of 394.38 g/mol. Its IUPAC name is (2R,3R,4S)-3-acetamido-2-[(1R,2R)-3-benzamido-1,2-dihydroxypropyl]-4-hydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid.

Molecular Properties

Compound Name(2R,3R,4S)-3-acetamido-2-[(1R,2R)-3-benzamido-1,2-dihydroxypropyl]-4-hydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid
PubChem CID52948770
Molecular FormulaC18H22N2O8
Molecular Weight394.38 g/mol
Exact Mass394.14
IUPAC Name(2R,3R,4S)-3-acetamido-2-[(1R,2R)-3-benzamido-1,2-dihydroxypropyl]-4-hydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESCC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CNC(=O)c2ccccc2)OC(C(=O)O)=C[C@@H]1O
InChIInChI=1S/C18H22N2O8/c1-9(21)20-14-11(22)7-13(18(26)27)28-16(14)15(24)12(23)8-19-17(25)10-5-3-2-4-6-10/h2-7,11-12,14-16,22-24H,8H2,1H3,(H,19,25)(H,20,21)(H,26,27)/t11-,12+,14+,15+,16+/m0/s1
InChIKeyZIGQEQQUVHQXEH-OVJXPFRRSA-N
XLogP-1.63
TPSA165.42 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.38
LogP ≤ 5-1.63
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-3-acetamido-2-[(1R,2R)-3-benzamido-1,2-dihydroxypropyl]-4-hydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid?
The IUPAC name of (2R,3R,4S)-3-acetamido-2-[(1R,2R)-3-benzamido-1,2-dihydroxypropyl]-4-hydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid (CID 52948770) is (2R,3R,4S)-3-acetamido-2-[(1R,2R)-3-benzamido-1,2-dihydroxypropyl]-4-hydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid.
What is the SMILES notation for (2R,3R,4S)-3-acetamido-2-[(1R,2R)-3-benzamido-1,2-dihydroxypropyl]-4-hydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid?
The canonical SMILES for (2R,3R,4S)-3-acetamido-2-[(1R,2R)-3-benzamido-1,2-dihydroxypropyl]-4-hydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid is CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CNC(=O)c2ccccc2)OC(C(=O)O)=C[C@@H]1O.
What is the InChIKey of (2R,3R,4S)-3-acetamido-2-[(1R,2R)-3-benzamido-1,2-dihydroxypropyl]-4-hydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid?
The InChIKey is ZIGQEQQUVHQXEH-OVJXPFRRSA-N. The full InChI is InChI=1S/C18H22N2O8/c1-9(21)20-14-11(22)7-13(18(26)27)28-16(14)15(24)12(23)8-19-17(25)10-5-3-2-4-6-10/h2-7,11-12,14-16,22-24H,8H2,1H3,(H,19,25)(H,20,21)(H,26,27)/t11-,12+,14+,15+,16+/m0/s1.
What are the key properties of (2R,3R,4S)-3-acetamido-2-[(1R,2R)-3-benzamido-1,2-dihydroxypropyl]-4-hydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid?
(2R,3R,4S)-3-acetamido-2-[(1R,2R)-3-benzamido-1,2-dihydroxypropyl]-4-hydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid has a molecular weight of 394.38 g/mol, XLogP of -1.63, 7 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-3-acetamido-2-[(1R,2R)-3-benzamido-1,2-dihydroxypropyl]-4-hydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid is sourced from PubChem (CID 52948770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).