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

C13H21NO6 — CID 11380651

IUPAC(2R,3R,4S)-3-acetamido-4-hydroxy-2-pentan-3-yloxy-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESCCC(CC)O[C@@H]1OC(C(=O)O)=C[C@H](O)[C@H]1NC(C)=O
InChIInChI=1S/C13H21NO6/c1-4-8(5-2)19-13-11(14-7(3)15)9(16)6-10(20-13)12(17)18/h6,8-9,11,13,16H,4-5H2,1-3H3,(H,14,15)(H,17,18)/t9-,11+,13+/m0/s1
InChIKeyUUULUCUBSUJBNQ-UFGOTCBOSA-N
MW287.31 g/mol
LogP0.38
Rot. Bonds6

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

(2R,3R,4S)-3-acetamido-4-hydroxy-2-pentan-3-yloxy-3,4-dihydro-2H-pyran-6-carboxylic acid (PubChem CID 11380651) has the molecular formula C13H21NO6 and a molecular weight of 287.31 g/mol. Its IUPAC name is (2R,3R,4S)-3-acetamido-4-hydroxy-2-pentan-3-yloxy-3,4-dihydro-2H-pyran-6-carboxylic acid.

Molecular Properties

Compound Name(2R,3R,4S)-3-acetamido-4-hydroxy-2-pentan-3-yloxy-3,4-dihydro-2H-pyran-6-carboxylic acid
PubChem CID11380651
Molecular FormulaC13H21NO6
Molecular Weight287.31 g/mol
Exact Mass287.14
IUPAC Name(2R,3R,4S)-3-acetamido-4-hydroxy-2-pentan-3-yloxy-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESCCC(CC)O[C@@H]1OC(C(=O)O)=C[C@H](O)[C@H]1NC(C)=O
InChIInChI=1S/C13H21NO6/c1-4-8(5-2)19-13-11(14-7(3)15)9(16)6-10(20-13)12(17)18/h6,8-9,11,13,16H,4-5H2,1-3H3,(H,14,15)(H,17,18)/t9-,11+,13+/m0/s1
InChIKeyUUULUCUBSUJBNQ-UFGOTCBOSA-N
XLogP0.38
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 50.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-3-acetamido-4-hydroxy-2-pentan-3-yloxy-3,4-dihydro-2H-pyran-6-carboxylic acid?
The IUPAC name of (2R,3R,4S)-3-acetamido-4-hydroxy-2-pentan-3-yloxy-3,4-dihydro-2H-pyran-6-carboxylic acid (CID 11380651) is (2R,3R,4S)-3-acetamido-4-hydroxy-2-pentan-3-yloxy-3,4-dihydro-2H-pyran-6-carboxylic acid.
What is the SMILES notation for (2R,3R,4S)-3-acetamido-4-hydroxy-2-pentan-3-yloxy-3,4-dihydro-2H-pyran-6-carboxylic acid?
The canonical SMILES for (2R,3R,4S)-3-acetamido-4-hydroxy-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](O)[C@H]1NC(C)=O.
What is the InChIKey of (2R,3R,4S)-3-acetamido-4-hydroxy-2-pentan-3-yloxy-3,4-dihydro-2H-pyran-6-carboxylic acid?
The InChIKey is UUULUCUBSUJBNQ-UFGOTCBOSA-N. The full InChI is InChI=1S/C13H21NO6/c1-4-8(5-2)19-13-11(14-7(3)15)9(16)6-10(20-13)12(17)18/h6,8-9,11,13,16H,4-5H2,1-3H3,(H,14,15)(H,17,18)/t9-,11+,13+/m0/s1.
What are the key properties of (2R,3R,4S)-3-acetamido-4-hydroxy-2-pentan-3-yloxy-3,4-dihydro-2H-pyran-6-carboxylic acid?
(2R,3R,4S)-3-acetamido-4-hydroxy-2-pentan-3-yloxy-3,4-dihydro-2H-pyran-6-carboxylic acid has a molecular weight of 287.31 g/mol, XLogP of 0.38, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-3-acetamido-4-hydroxy-2-pentan-3-yloxy-3,4-dihydro-2H-pyran-6-carboxylic acid is sourced from PubChem (CID 11380651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).