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

C20H29NO8 — CID 53309444

IUPAC(2R,4S,5R,6R)-5-acetamido-4-hydroxy-2-(3-phenylpropyl)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
SMILESCC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@@](CCCc2ccccc2)(C(=O)O)C[C@@H]1O
InChIInChI=1S/C20H29NO8/c1-12(23)21-16-14(24)10-20(19(27)28,29-18(16)17(26)15(25)11-22)9-5-8-13-6-3-2-4-7-13/h2-4,6-7,14-18,22,24-26H,5,8-11H2,1H3,(H,21,23)(H,27,28)/t14-,15+,16+,17+,18+,20+/m0/s1
InChIKeyVJHBWKZVYQESOA-UMCYSPNLSA-N
MW411.45 g/mol
LogP-0.80
Rot. Bonds9

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

(2R,4S,5R,6R)-5-acetamido-4-hydroxy-2-(3-phenylpropyl)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (PubChem CID 53309444) has the molecular formula C20H29NO8 and a molecular weight of 411.45 g/mol. Its IUPAC name is (2R,4S,5R,6R)-5-acetamido-4-hydroxy-2-(3-phenylpropyl)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.

Molecular Properties

Compound Name(2R,4S,5R,6R)-5-acetamido-4-hydroxy-2-(3-phenylpropyl)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
PubChem CID53309444
Molecular FormulaC20H29NO8
Molecular Weight411.45 g/mol
Exact Mass411.19
IUPAC Name(2R,4S,5R,6R)-5-acetamido-4-hydroxy-2-(3-phenylpropyl)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
SMILESCC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@@](CCCc2ccccc2)(C(=O)O)C[C@@H]1O
InChIInChI=1S/C20H29NO8/c1-12(23)21-16-14(24)10-20(19(27)28,29-18(16)17(26)15(25)11-22)9-5-8-13-6-3-2-4-7-13/h2-4,6-7,14-18,22,24-26H,5,8-11H2,1H3,(H,21,23)(H,27,28)/t14-,15+,16+,17+,18+,20+/m0/s1
InChIKeyVJHBWKZVYQESOA-UMCYSPNLSA-N
XLogP-0.80
TPSA156.55 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.45
LogP ≤ 5-0.80
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R,4S,5R,6R)-5-acetamido-4-hydroxy-2-(3-phenylpropyl)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
The IUPAC name of (2R,4S,5R,6R)-5-acetamido-4-hydroxy-2-(3-phenylpropyl)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (CID 53309444) is (2R,4S,5R,6R)-5-acetamido-4-hydroxy-2-(3-phenylpropyl)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.
What is the SMILES notation for (2R,4S,5R,6R)-5-acetamido-4-hydroxy-2-(3-phenylpropyl)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
The canonical SMILES for (2R,4S,5R,6R)-5-acetamido-4-hydroxy-2-(3-phenylpropyl)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@@](CCCc2ccccc2)(C(=O)O)C[C@@H]1O.
What is the InChIKey of (2R,4S,5R,6R)-5-acetamido-4-hydroxy-2-(3-phenylpropyl)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
The InChIKey is VJHBWKZVYQESOA-UMCYSPNLSA-N. The full InChI is InChI=1S/C20H29NO8/c1-12(23)21-16-14(24)10-20(19(27)28,29-18(16)17(26)15(25)11-22)9-5-8-13-6-3-2-4-7-13/h2-4,6-7,14-18,22,24-26H,5,8-11H2,1H3,(H,21,23)(H,27,28)/t14-,15+,16+,17+,18+,20+/m0/s1.
What are the key properties of (2R,4S,5R,6R)-5-acetamido-4-hydroxy-2-(3-phenylpropyl)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
(2R,4S,5R,6R)-5-acetamido-4-hydroxy-2-(3-phenylpropyl)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid has a molecular weight of 411.45 g/mol, XLogP of -0.80, 9 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5R,6R)-5-acetamido-4-hydroxy-2-(3-phenylpropyl)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is sourced from PubChem (CID 53309444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).