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

C16H24N4O8 — CID 52947230

IUPAC(2R,3R,4S)-3-acetamido-2-[(1R,2R)-1,2-dihydroxy-3-[4-(3-hydroxypropyl)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(CCCO)nn2)OC(C(=O)O)=C[C@@H]1O
InChIInChI=1S/C16H24N4O8/c1-8(22)17-13-10(23)5-12(16(26)27)28-15(13)14(25)11(24)7-20-6-9(18-19-20)3-2-4-21/h5-6,10-11,13-15,21,23-25H,2-4,7H2,1H3,(H,17,22)(H,26,27)/t10-,11+,13+,14+,15+/m0/s1
InChIKeyKWBLHCGBNNBDAO-PWRGDLIESA-N
MW400.39 g/mol
LogP-2.84
Rot. Bonds9

About (2R,3R,4S)-3-acetamido-2-[(1R,2R)-1,2-dihydroxy-3-[4-(3-hydroxypropyl)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-(3-hydroxypropyl)triazol-1-yl]propyl]-4-hydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid (PubChem CID 52947230) has the molecular formula C16H24N4O8 and a molecular weight of 400.39 g/mol. Its IUPAC name is (2R,3R,4S)-3-acetamido-2-[(1R,2R)-1,2-dihydroxy-3-[4-(3-hydroxypropyl)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-(3-hydroxypropyl)triazol-1-yl]propyl]-4-hydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid
PubChem CID52947230
Molecular FormulaC16H24N4O8
Molecular Weight400.39 g/mol
Exact Mass400.16
IUPAC Name(2R,3R,4S)-3-acetamido-2-[(1R,2R)-1,2-dihydroxy-3-[4-(3-hydroxypropyl)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(CCCO)nn2)OC(C(=O)O)=C[C@@H]1O
InChIInChI=1S/C16H24N4O8/c1-8(22)17-13-10(23)5-12(16(26)27)28-15(13)14(25)11(24)7-20-6-9(18-19-20)3-2-4-21/h5-6,10-11,13-15,21,23-25H,2-4,7H2,1H3,(H,17,22)(H,26,27)/t10-,11+,13+,14+,15+/m0/s1
InChIKeyKWBLHCGBNNBDAO-PWRGDLIESA-N
XLogP-2.84
TPSA187.26 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.39
LogP ≤ 5-2.84
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze (2R,3R,4S)-3-acetamido-2-[(1R,2R)-1,2-dihydroxy-3-[4-(3-hydroxypropyl)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-(3-hydroxypropyl)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-(3-hydroxypropyl)triazol-1-yl]propyl]-4-hydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid (CID 52947230) is (2R,3R,4S)-3-acetamido-2-[(1R,2R)-1,2-dihydroxy-3-[4-(3-hydroxypropyl)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-(3-hydroxypropyl)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-(3-hydroxypropyl)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(CCCO)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-(3-hydroxypropyl)triazol-1-yl]propyl]-4-hydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid?
The InChIKey is KWBLHCGBNNBDAO-PWRGDLIESA-N. The full InChI is InChI=1S/C16H24N4O8/c1-8(22)17-13-10(23)5-12(16(26)27)28-15(13)14(25)11(24)7-20-6-9(18-19-20)3-2-4-21/h5-6,10-11,13-15,21,23-25H,2-4,7H2,1H3,(H,17,22)(H,26,27)/t10-,11+,13+,14+,15+/m0/s1.
What are the key properties of (2R,3R,4S)-3-acetamido-2-[(1R,2R)-1,2-dihydroxy-3-[4-(3-hydroxypropyl)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-(3-hydroxypropyl)triazol-1-yl]propyl]-4-hydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid has a molecular weight of 400.39 g/mol, XLogP of -2.84, 9 rotatable bonds, 6 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-(3-hydroxypropyl)triazol-1-yl]propyl]-4-hydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid is sourced from PubChem (CID 52947230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).