(2R,3R,4S)-3-acetamido-2-[(1R,2R)-1,2-dihydroxy-3-[4-(phenoxymethyl)triazol-1-yl]propyl]-4-hydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid

C20H24N4O8 — CID 52950065

IUPAC(2R,3R,4S)-3-acetamido-2-[(1R,2R)-1,2-dihydroxy-3-[4-(phenoxymethyl)triazol-1-yl]propyl]-4-hydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESCC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)Cn2cc(COc3ccccc3)nn2)OC(C(=O)O)=C[C@@H]1O
InChIInChI=1S/C20H24N4O8/c1-11(25)21-17-14(26)7-16(20(29)30)32-19(17)18(28)15(27)9-24-8-12(22-23-24)10-31-13-5-3-2-4-6-13/h2-8,14-15,17-19,26-28H,9-10H2,1H3,(H,21,25)(H,29,30)/t14-,15+,17+,18+,19+/m0/s1
InChIKeyREYKJMFSOGSBNM-ZPKKHLQPSA-N
MW448.43 g/mol
LogP-1.19
Rot. Bonds9

About (2R,3R,4S)-3-acetamido-2-[(1R,2R)-1,2-dihydroxy-3-[4-(phenoxymethyl)triazol-1-yl]propyl]-4-hydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid

(2R,3R,4S)-3-acetamido-2-[(1R,2R)-1,2-dihydroxy-3-[4-(phenoxymethyl)triazol-1-yl]propyl]-4-hydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid (PubChem CID 52950065) has the molecular formula C20H24N4O8 and a molecular weight of 448.43 g/mol. Its IUPAC name is (2R,3R,4S)-3-acetamido-2-[(1R,2R)-1,2-dihydroxy-3-[4-(phenoxymethyl)triazol-1-yl]propyl]-4-hydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid.

Molecular Properties

Compound Name(2R,3R,4S)-3-acetamido-2-[(1R,2R)-1,2-dihydroxy-3-[4-(phenoxymethyl)triazol-1-yl]propyl]-4-hydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid
PubChem CID52950065
Molecular FormulaC20H24N4O8
Molecular Weight448.43 g/mol
Exact Mass448.16
IUPAC Name(2R,3R,4S)-3-acetamido-2-[(1R,2R)-1,2-dihydroxy-3-[4-(phenoxymethyl)triazol-1-yl]propyl]-4-hydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESCC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)Cn2cc(COc3ccccc3)nn2)OC(C(=O)O)=C[C@@H]1O
InChIInChI=1S/C20H24N4O8/c1-11(25)21-17-14(26)7-16(20(29)30)32-19(17)18(28)15(27)9-24-8-12(22-23-24)10-31-13-5-3-2-4-6-13/h2-8,14-15,17-19,26-28H,9-10H2,1H3,(H,21,25)(H,29,30)/t14-,15+,17+,18+,19+/m0/s1
InChIKeyREYKJMFSOGSBNM-ZPKKHLQPSA-N
XLogP-1.19
TPSA176.26 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.43
LogP ≤ 5-1.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze (2R,3R,4S)-3-acetamido-2-[(1R,2R)-1,2-dihydroxy-3-[4-(phenoxymethyl)triazol-1-yl]propyl]-4-hydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-3-acetamido-2-[(1R,2R)-1,2-dihydroxy-3-[4-(phenoxymethyl)triazol-1-yl]propyl]-4-hydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid?
The IUPAC name of (2R,3R,4S)-3-acetamido-2-[(1R,2R)-1,2-dihydroxy-3-[4-(phenoxymethyl)triazol-1-yl]propyl]-4-hydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid (CID 52950065) is (2R,3R,4S)-3-acetamido-2-[(1R,2R)-1,2-dihydroxy-3-[4-(phenoxymethyl)triazol-1-yl]propyl]-4-hydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid.
What is the SMILES notation for (2R,3R,4S)-3-acetamido-2-[(1R,2R)-1,2-dihydroxy-3-[4-(phenoxymethyl)triazol-1-yl]propyl]-4-hydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid?
The canonical SMILES for (2R,3R,4S)-3-acetamido-2-[(1R,2R)-1,2-dihydroxy-3-[4-(phenoxymethyl)triazol-1-yl]propyl]-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)Cn2cc(COc3ccccc3)nn2)OC(C(=O)O)=C[C@@H]1O.
What is the InChIKey of (2R,3R,4S)-3-acetamido-2-[(1R,2R)-1,2-dihydroxy-3-[4-(phenoxymethyl)triazol-1-yl]propyl]-4-hydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid?
The InChIKey is REYKJMFSOGSBNM-ZPKKHLQPSA-N. The full InChI is InChI=1S/C20H24N4O8/c1-11(25)21-17-14(26)7-16(20(29)30)32-19(17)18(28)15(27)9-24-8-12(22-23-24)10-31-13-5-3-2-4-6-13/h2-8,14-15,17-19,26-28H,9-10H2,1H3,(H,21,25)(H,29,30)/t14-,15+,17+,18+,19+/m0/s1.
What are the key properties of (2R,3R,4S)-3-acetamido-2-[(1R,2R)-1,2-dihydroxy-3-[4-(phenoxymethyl)triazol-1-yl]propyl]-4-hydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid?
(2R,3R,4S)-3-acetamido-2-[(1R,2R)-1,2-dihydroxy-3-[4-(phenoxymethyl)triazol-1-yl]propyl]-4-hydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid has a molecular weight of 448.43 g/mol, XLogP of -1.19, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-3-acetamido-2-[(1R,2R)-1,2-dihydroxy-3-[4-(phenoxymethyl)triazol-1-yl]propyl]-4-hydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid is sourced from PubChem (CID 52950065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).