(2S,3R,4R)-3-acetamido-4-hydroxy-2-(3-hydroxypropoxy)-3,4-dihydro-2H-pyran-6-carboxylic acid

C11H17NO7 — CID 46884632

IUPAC(2S,3R,4R)-3-acetamido-4-hydroxy-2-(3-hydroxypropoxy)-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESCC(=O)N[C@H]1[C@@H](OCCCO)OC(C(=O)O)=C[C@H]1O
InChIInChI=1S/C11H17NO7/c1-6(14)12-9-7(15)5-8(10(16)17)19-11(9)18-4-2-3-13/h5,7,9,11,13,15H,2-4H2,1H3,(H,12,14)(H,16,17)/t7-,9-,11+/m1/s1
InChIKeyMLEYNFMNPJIWGP-ZOFUNIGCSA-N
MW275.26 g/mol
LogP-1.42
Rot. Bonds6

About (2S,3R,4R)-3-acetamido-4-hydroxy-2-(3-hydroxypropoxy)-3,4-dihydro-2H-pyran-6-carboxylic acid

(2S,3R,4R)-3-acetamido-4-hydroxy-2-(3-hydroxypropoxy)-3,4-dihydro-2H-pyran-6-carboxylic acid (PubChem CID 46884632) has the molecular formula C11H17NO7 and a molecular weight of 275.26 g/mol. Its IUPAC name is (2S,3R,4R)-3-acetamido-4-hydroxy-2-(3-hydroxypropoxy)-3,4-dihydro-2H-pyran-6-carboxylic acid.

Molecular Properties

Compound Name(2S,3R,4R)-3-acetamido-4-hydroxy-2-(3-hydroxypropoxy)-3,4-dihydro-2H-pyran-6-carboxylic acid
PubChem CID46884632
Molecular FormulaC11H17NO7
Molecular Weight275.26 g/mol
Exact Mass275.10
IUPAC Name(2S,3R,4R)-3-acetamido-4-hydroxy-2-(3-hydroxypropoxy)-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESCC(=O)N[C@H]1[C@@H](OCCCO)OC(C(=O)O)=C[C@H]1O
InChIInChI=1S/C11H17NO7/c1-6(14)12-9-7(15)5-8(10(16)17)19-11(9)18-4-2-3-13/h5,7,9,11,13,15H,2-4H2,1H3,(H,12,14)(H,16,17)/t7-,9-,11+/m1/s1
InChIKeyMLEYNFMNPJIWGP-ZOFUNIGCSA-N
XLogP-1.42
TPSA125.32 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 5-1.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R)-3-acetamido-4-hydroxy-2-(3-hydroxypropoxy)-3,4-dihydro-2H-pyran-6-carboxylic acid?
The IUPAC name of (2S,3R,4R)-3-acetamido-4-hydroxy-2-(3-hydroxypropoxy)-3,4-dihydro-2H-pyran-6-carboxylic acid (CID 46884632) is (2S,3R,4R)-3-acetamido-4-hydroxy-2-(3-hydroxypropoxy)-3,4-dihydro-2H-pyran-6-carboxylic acid.
What is the SMILES notation for (2S,3R,4R)-3-acetamido-4-hydroxy-2-(3-hydroxypropoxy)-3,4-dihydro-2H-pyran-6-carboxylic acid?
The canonical SMILES for (2S,3R,4R)-3-acetamido-4-hydroxy-2-(3-hydroxypropoxy)-3,4-dihydro-2H-pyran-6-carboxylic acid is CC(=O)N[C@H]1[C@@H](OCCCO)OC(C(=O)O)=C[C@H]1O.
What is the InChIKey of (2S,3R,4R)-3-acetamido-4-hydroxy-2-(3-hydroxypropoxy)-3,4-dihydro-2H-pyran-6-carboxylic acid?
The InChIKey is MLEYNFMNPJIWGP-ZOFUNIGCSA-N. The full InChI is InChI=1S/C11H17NO7/c1-6(14)12-9-7(15)5-8(10(16)17)19-11(9)18-4-2-3-13/h5,7,9,11,13,15H,2-4H2,1H3,(H,12,14)(H,16,17)/t7-,9-,11+/m1/s1.
What are the key properties of (2S,3R,4R)-3-acetamido-4-hydroxy-2-(3-hydroxypropoxy)-3,4-dihydro-2H-pyran-6-carboxylic acid?
(2S,3R,4R)-3-acetamido-4-hydroxy-2-(3-hydroxypropoxy)-3,4-dihydro-2H-pyran-6-carboxylic acid has a molecular weight of 275.26 g/mol, XLogP of -1.42, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R)-3-acetamido-4-hydroxy-2-(3-hydroxypropoxy)-3,4-dihydro-2H-pyran-6-carboxylic acid is sourced from PubChem (CID 46884632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).