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

C14H23NO6 — CID 71458845

IUPAC(2R,3R,4S)-3-acetamido-4-methoxy-2-pentan-3-yloxy-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESCCC(CC)O[C@@H]1OC(C(=O)O)=C[C@H](OC)[C@H]1NC(C)=O
InChIInChI=1S/C14H23NO6/c1-5-9(6-2)20-14-12(15-8(3)16)10(19-4)7-11(21-14)13(17)18/h7,9-10,12,14H,5-6H2,1-4H3,(H,15,16)(H,17,18)/t10-,12+,14+/m0/s1
InChIKeyONMSQMGVPTYZPO-ZKYQVNSYSA-N
MW301.34 g/mol
LogP1.04
Rot. Bonds7

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

(2R,3R,4S)-3-acetamido-4-methoxy-2-pentan-3-yloxy-3,4-dihydro-2H-pyran-6-carboxylic acid (PubChem CID 71458845) has the molecular formula C14H23NO6 and a molecular weight of 301.34 g/mol. Its IUPAC name is (2R,3R,4S)-3-acetamido-4-methoxy-2-pentan-3-yloxy-3,4-dihydro-2H-pyran-6-carboxylic acid.

Molecular Properties

Compound Name(2R,3R,4S)-3-acetamido-4-methoxy-2-pentan-3-yloxy-3,4-dihydro-2H-pyran-6-carboxylic acid
PubChem CID71458845
Molecular FormulaC14H23NO6
Molecular Weight301.34 g/mol
Exact Mass301.15
IUPAC Name(2R,3R,4S)-3-acetamido-4-methoxy-2-pentan-3-yloxy-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESCCC(CC)O[C@@H]1OC(C(=O)O)=C[C@H](OC)[C@H]1NC(C)=O
InChIInChI=1S/C14H23NO6/c1-5-9(6-2)20-14-12(15-8(3)16)10(19-4)7-11(21-14)13(17)18/h7,9-10,12,14H,5-6H2,1-4H3,(H,15,16)(H,17,18)/t10-,12+,14+/m0/s1
InChIKeyONMSQMGVPTYZPO-ZKYQVNSYSA-N
XLogP1.04
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 51.04
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-methoxy-2-pentan-3-yloxy-3,4-dihydro-2H-pyran-6-carboxylic acid?
The IUPAC name of (2R,3R,4S)-3-acetamido-4-methoxy-2-pentan-3-yloxy-3,4-dihydro-2H-pyran-6-carboxylic acid (CID 71458845) is (2R,3R,4S)-3-acetamido-4-methoxy-2-pentan-3-yloxy-3,4-dihydro-2H-pyran-6-carboxylic acid.
What is the SMILES notation for (2R,3R,4S)-3-acetamido-4-methoxy-2-pentan-3-yloxy-3,4-dihydro-2H-pyran-6-carboxylic acid?
The canonical SMILES for (2R,3R,4S)-3-acetamido-4-methoxy-2-pentan-3-yloxy-3,4-dihydro-2H-pyran-6-carboxylic acid is CCC(CC)O[C@@H]1OC(C(=O)O)=C[C@H](OC)[C@H]1NC(C)=O.
What is the InChIKey of (2R,3R,4S)-3-acetamido-4-methoxy-2-pentan-3-yloxy-3,4-dihydro-2H-pyran-6-carboxylic acid?
The InChIKey is ONMSQMGVPTYZPO-ZKYQVNSYSA-N. The full InChI is InChI=1S/C14H23NO6/c1-5-9(6-2)20-14-12(15-8(3)16)10(19-4)7-11(21-14)13(17)18/h7,9-10,12,14H,5-6H2,1-4H3,(H,15,16)(H,17,18)/t10-,12+,14+/m0/s1.
What are the key properties of (2R,3R,4S)-3-acetamido-4-methoxy-2-pentan-3-yloxy-3,4-dihydro-2H-pyran-6-carboxylic acid?
(2R,3R,4S)-3-acetamido-4-methoxy-2-pentan-3-yloxy-3,4-dihydro-2H-pyran-6-carboxylic acid has a molecular weight of 301.34 g/mol, XLogP of 1.04, 7 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-methoxy-2-pentan-3-yloxy-3,4-dihydro-2H-pyran-6-carboxylic acid is sourced from PubChem (CID 71458845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).