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

C16H25NO6 — CID 71449836

IUPAC(2R,3R,4S)-3-acetamido-2-pentan-3-yloxy-4-prop-2-enoxy-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESC=CCO[C@H]1C=C(C(=O)O)O[C@@H](OC(CC)CC)[C@@H]1NC(C)=O
InChIInChI=1S/C16H25NO6/c1-5-8-21-12-9-13(15(19)20)23-16(14(12)17-10(4)18)22-11(6-2)7-3/h5,9,11-12,14,16H,1,6-8H2,2-4H3,(H,17,18)(H,19,20)/t12-,14+,16+/m0/s1
InChIKeySOAGLUOAFAAPOO-JGGQBBKZSA-N
MW327.38 g/mol
LogP1.59
Rot. Bonds9

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

(2R,3R,4S)-3-acetamido-2-pentan-3-yloxy-4-prop-2-enoxy-3,4-dihydro-2H-pyran-6-carboxylic acid (PubChem CID 71449836) has the molecular formula C16H25NO6 and a molecular weight of 327.38 g/mol. Its IUPAC name is (2R,3R,4S)-3-acetamido-2-pentan-3-yloxy-4-prop-2-enoxy-3,4-dihydro-2H-pyran-6-carboxylic acid.

Molecular Properties

Compound Name(2R,3R,4S)-3-acetamido-2-pentan-3-yloxy-4-prop-2-enoxy-3,4-dihydro-2H-pyran-6-carboxylic acid
PubChem CID71449836
Molecular FormulaC16H25NO6
Molecular Weight327.38 g/mol
Exact Mass327.17
IUPAC Name(2R,3R,4S)-3-acetamido-2-pentan-3-yloxy-4-prop-2-enoxy-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESC=CCO[C@H]1C=C(C(=O)O)O[C@@H](OC(CC)CC)[C@@H]1NC(C)=O
InChIInChI=1S/C16H25NO6/c1-5-8-21-12-9-13(15(19)20)23-16(14(12)17-10(4)18)22-11(6-2)7-3/h5,9,11-12,14,16H,1,6-8H2,2-4H3,(H,17,18)(H,19,20)/t12-,14+,16+/m0/s1
InChIKeySOAGLUOAFAAPOO-JGGQBBKZSA-N
XLogP1.59
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-3-acetamido-2-pentan-3-yloxy-4-prop-2-enoxy-3,4-dihydro-2H-pyran-6-carboxylic acid?
The IUPAC name of (2R,3R,4S)-3-acetamido-2-pentan-3-yloxy-4-prop-2-enoxy-3,4-dihydro-2H-pyran-6-carboxylic acid (CID 71449836) is (2R,3R,4S)-3-acetamido-2-pentan-3-yloxy-4-prop-2-enoxy-3,4-dihydro-2H-pyran-6-carboxylic acid.
What is the SMILES notation for (2R,3R,4S)-3-acetamido-2-pentan-3-yloxy-4-prop-2-enoxy-3,4-dihydro-2H-pyran-6-carboxylic acid?
The canonical SMILES for (2R,3R,4S)-3-acetamido-2-pentan-3-yloxy-4-prop-2-enoxy-3,4-dihydro-2H-pyran-6-carboxylic acid is C=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-2-pentan-3-yloxy-4-prop-2-enoxy-3,4-dihydro-2H-pyran-6-carboxylic acid?
The InChIKey is SOAGLUOAFAAPOO-JGGQBBKZSA-N. The full InChI is InChI=1S/C16H25NO6/c1-5-8-21-12-9-13(15(19)20)23-16(14(12)17-10(4)18)22-11(6-2)7-3/h5,9,11-12,14,16H,1,6-8H2,2-4H3,(H,17,18)(H,19,20)/t12-,14+,16+/m0/s1.
What are the key properties of (2R,3R,4S)-3-acetamido-2-pentan-3-yloxy-4-prop-2-enoxy-3,4-dihydro-2H-pyran-6-carboxylic acid?
(2R,3R,4S)-3-acetamido-2-pentan-3-yloxy-4-prop-2-enoxy-3,4-dihydro-2H-pyran-6-carboxylic acid has a molecular weight of 327.38 g/mol, XLogP of 1.59, 9 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-2-pentan-3-yloxy-4-prop-2-enoxy-3,4-dihydro-2H-pyran-6-carboxylic acid is sourced from PubChem (CID 71449836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).