(2S,4S,5R,6R)-4-hydroxy-2-methoxy-5-(propanoylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

C13H23NO9 — CID 44583526

IUPAC(2S,4S,5R,6R)-4-hydroxy-2-methoxy-5-(propanoylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
SMILESCCC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@](OC)(C(=O)O)C[C@@H]1O
InChIInChI=1S/C13H23NO9/c1-3-8(18)14-9-6(16)4-13(22-2,12(20)21)23-11(9)10(19)7(17)5-15/h6-7,9-11,15-17,19H,3-5H2,1-2H3,(H,14,18)(H,20,21)/t6-,7+,9+,10+,11+,13-/m0/s1
InChIKeyDVLSRKZXZWERIP-FWADUHFYSA-N
MW337.33 g/mol
LogP-2.83
Rot. Bonds7

About (2S,4S,5R,6R)-4-hydroxy-2-methoxy-5-(propanoylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

(2S,4S,5R,6R)-4-hydroxy-2-methoxy-5-(propanoylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (PubChem CID 44583526) has the molecular formula C13H23NO9 and a molecular weight of 337.33 g/mol. Its IUPAC name is (2S,4S,5R,6R)-4-hydroxy-2-methoxy-5-(propanoylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S,5R,6R)-4-hydroxy-2-methoxy-5-(propanoylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
PubChem CID44583526
Molecular FormulaC13H23NO9
Molecular Weight337.33 g/mol
Exact Mass337.14
IUPAC Name(2S,4S,5R,6R)-4-hydroxy-2-methoxy-5-(propanoylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
SMILESCCC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@](OC)(C(=O)O)C[C@@H]1O
InChIInChI=1S/C13H23NO9/c1-3-8(18)14-9-6(16)4-13(22-2,12(20)21)23-11(9)10(19)7(17)5-15/h6-7,9-11,15-17,19H,3-5H2,1-2H3,(H,14,18)(H,20,21)/t6-,7+,9+,10+,11+,13-/m0/s1
InChIKeyDVLSRKZXZWERIP-FWADUHFYSA-N
XLogP-2.83
TPSA165.78 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.33
LogP ≤ 5-2.83
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S,4S,5R,6R)-4-hydroxy-2-methoxy-5-(propanoylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
The IUPAC name of (2S,4S,5R,6R)-4-hydroxy-2-methoxy-5-(propanoylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (CID 44583526) is (2S,4S,5R,6R)-4-hydroxy-2-methoxy-5-(propanoylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.
What is the SMILES notation for (2S,4S,5R,6R)-4-hydroxy-2-methoxy-5-(propanoylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
The canonical SMILES for (2S,4S,5R,6R)-4-hydroxy-2-methoxy-5-(propanoylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is CCC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@](OC)(C(=O)O)C[C@@H]1O.
What is the InChIKey of (2S,4S,5R,6R)-4-hydroxy-2-methoxy-5-(propanoylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
The InChIKey is DVLSRKZXZWERIP-FWADUHFYSA-N. The full InChI is InChI=1S/C13H23NO9/c1-3-8(18)14-9-6(16)4-13(22-2,12(20)21)23-11(9)10(19)7(17)5-15/h6-7,9-11,15-17,19H,3-5H2,1-2H3,(H,14,18)(H,20,21)/t6-,7+,9+,10+,11+,13-/m0/s1.
What are the key properties of (2S,4S,5R,6R)-4-hydroxy-2-methoxy-5-(propanoylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
(2S,4S,5R,6R)-4-hydroxy-2-methoxy-5-(propanoylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid has a molecular weight of 337.33 g/mol, XLogP of -2.83, 7 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5R,6R)-4-hydroxy-2-methoxy-5-(propanoylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is sourced from PubChem (CID 44583526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).