(2R,3R,4S)-3-acetamido-4-ethoxy-2-pentan-3-yloxy-3,4-dihydro-2H-pyran-6-carboxylic acid

C15H25NO6 — CID 71456980

IUPAC(2R,3R,4S)-3-acetamido-4-ethoxy-2-pentan-3-yloxy-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESCCO[C@H]1C=C(C(=O)O)O[C@@H](OC(CC)CC)[C@@H]1NC(C)=O
InChIInChI=1S/C15H25NO6/c1-5-10(6-2)21-15-13(16-9(4)17)11(20-7-3)8-12(22-15)14(18)19/h8,10-11,13,15H,5-7H2,1-4H3,(H,16,17)(H,18,19)/t11-,13+,15+/m0/s1
InChIKeyPPNBAHKUIWGUHN-NJZAAPMLSA-N
MW315.37 g/mol
LogP1.43
Rot. Bonds8

About (2R,3R,4S)-3-acetamido-4-ethoxy-2-pentan-3-yloxy-3,4-dihydro-2H-pyran-6-carboxylic acid

(2R,3R,4S)-3-acetamido-4-ethoxy-2-pentan-3-yloxy-3,4-dihydro-2H-pyran-6-carboxylic acid (PubChem CID 71456980) has the molecular formula C15H25NO6 and a molecular weight of 315.37 g/mol. Its IUPAC name is (2R,3R,4S)-3-acetamido-4-ethoxy-2-pentan-3-yloxy-3,4-dihydro-2H-pyran-6-carboxylic acid.

Molecular Properties

Compound Name(2R,3R,4S)-3-acetamido-4-ethoxy-2-pentan-3-yloxy-3,4-dihydro-2H-pyran-6-carboxylic acid
PubChem CID71456980
Molecular FormulaC15H25NO6
Molecular Weight315.37 g/mol
Exact Mass315.17
IUPAC Name(2R,3R,4S)-3-acetamido-4-ethoxy-2-pentan-3-yloxy-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESCCO[C@H]1C=C(C(=O)O)O[C@@H](OC(CC)CC)[C@@H]1NC(C)=O
InChIInChI=1S/C15H25NO6/c1-5-10(6-2)21-15-13(16-9(4)17)11(20-7-3)8-12(22-15)14(18)19/h8,10-11,13,15H,5-7H2,1-4H3,(H,16,17)(H,18,19)/t11-,13+,15+/m0/s1
InChIKeyPPNBAHKUIWGUHN-NJZAAPMLSA-N
XLogP1.43
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-3-acetamido-4-ethoxy-2-pentan-3-yloxy-3,4-dihydro-2H-pyran-6-carboxylic acid?
The IUPAC name of (2R,3R,4S)-3-acetamido-4-ethoxy-2-pentan-3-yloxy-3,4-dihydro-2H-pyran-6-carboxylic acid (CID 71456980) is (2R,3R,4S)-3-acetamido-4-ethoxy-2-pentan-3-yloxy-3,4-dihydro-2H-pyran-6-carboxylic acid.
What is the SMILES notation for (2R,3R,4S)-3-acetamido-4-ethoxy-2-pentan-3-yloxy-3,4-dihydro-2H-pyran-6-carboxylic acid?
The canonical SMILES for (2R,3R,4S)-3-acetamido-4-ethoxy-2-pentan-3-yloxy-3,4-dihydro-2H-pyran-6-carboxylic acid is CCO[C@H]1C=C(C(=O)O)O[C@@H](OC(CC)CC)[C@@H]1NC(C)=O.
What is the InChIKey of (2R,3R,4S)-3-acetamido-4-ethoxy-2-pentan-3-yloxy-3,4-dihydro-2H-pyran-6-carboxylic acid?
The InChIKey is PPNBAHKUIWGUHN-NJZAAPMLSA-N. The full InChI is InChI=1S/C15H25NO6/c1-5-10(6-2)21-15-13(16-9(4)17)11(20-7-3)8-12(22-15)14(18)19/h8,10-11,13,15H,5-7H2,1-4H3,(H,16,17)(H,18,19)/t11-,13+,15+/m0/s1.
What are the key properties of (2R,3R,4S)-3-acetamido-4-ethoxy-2-pentan-3-yloxy-3,4-dihydro-2H-pyran-6-carboxylic acid?
(2R,3R,4S)-3-acetamido-4-ethoxy-2-pentan-3-yloxy-3,4-dihydro-2H-pyran-6-carboxylic acid has a molecular weight of 315.37 g/mol, XLogP of 1.43, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-3-acetamido-4-ethoxy-2-pentan-3-yloxy-3,4-dihydro-2H-pyran-6-carboxylic acid is sourced from PubChem (CID 71456980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).