(2S)-2-amino-3-methylbutanoic acid;7-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one

C20H27NO11 — CID 87130684

About (2S)-2-amino-3-methylbutanoic acid;7-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one

(2S)-2-amino-3-methylbutanoic acid;7-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one (PubChem CID 87130684) has the molecular formula C20H27NO11 and a molecular weight of 457.43 g/mol. Its IUPAC name is (2S)-2-amino-3-methylbutanoic acid;7-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one.

Molecular Properties

• Compound Name: (2S)-2-amino-3-methylbutanoic acid;7-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
• PubChem CID: 87130684
• Molecular Formula: C20H27NO11
• Molecular Weight: 457.43 g/mol
• Exact Mass: 457.16
• IUPAC Name: (2S)-2-amino-3-methylbutanoic acid;7-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
• SMILES: CC(C)[C@H](N)C(=O)O.O=c1ccc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2o1
• InChI: InChI=1S/C15H16O9.C5H11NO2/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17;1-3(2)4(6)5(7)8/h1-4,10,12-17,19-21H,5H2;3-4H,6H2,1-2H3,(H,7,8)/t10-,12-,13+,14-,15-;4-/m10/s1
• InChIKey: CSFFJPLFZDVDFO-GDFHBBMUSA-N
• XLogP: -1.27
• TPSA: 213.14 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	457.43
LogP ≤ 5	-1.27
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-methylbutanoic acid;7-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one?

The IUPAC name of (2S)-2-amino-3-methylbutanoic acid;7-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one (CID 87130684) is (2S)-2-amino-3-methylbutanoic acid;7-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one.

What is the SMILES notation for (2S)-2-amino-3-methylbutanoic acid;7-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one?

The canonical SMILES for (2S)-2-amino-3-methylbutanoic acid;7-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one is CC(C)[C@H](N)C(=O)O.O=c1ccc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2o1.

What is the InChIKey of (2S)-2-amino-3-methylbutanoic acid;7-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one?

The InChIKey is CSFFJPLFZDVDFO-GDFHBBMUSA-N. The full InChI is InChI=1S/C15H16O9.C5H11NO2/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17;1-3(2)4(6)5(7)8/h1-4,10,12-17,19-21H,5H2;3-4H,6H2,1-2H3,(H,7,8)/t10-,12-,13+,14-,15-;4-/m10/s1.

What are the key properties of (2S)-2-amino-3-methylbutanoic acid;7-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one?

(2S)-2-amino-3-methylbutanoic acid;7-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one has a molecular weight of 457.43 g/mol, XLogP of -1.27, 5 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-3-methylbutanoic acid;7-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one is sourced from PubChem (CID 87130684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).