(2S)-2-amino-3-methylbutanoic acid;bis(2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one)

C47H51NO24 — CID 87309376

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

(2S)-2-amino-3-methylbutanoic acid;bis(2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one) (PubChem CID 87309376) has the molecular formula C47H51NO24 and a molecular weight of 1013.91 g/mol. Its IUPAC name is (2S)-2-amino-3-methylbutanoic acid;bis(2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one).

Molecular Properties

• Compound Name: (2S)-2-amino-3-methylbutanoic acid;bis(2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one)
• PubChem CID: 87309376
• Molecular Formula: C47H51NO24
• Molecular Weight: 1013.91 g/mol
• Exact Mass: 1013.28
• IUPAC Name: (2S)-2-amino-3-methylbutanoic acid;bis(2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one)
• SMILES: CC(C)[C@H](N)C(=O)O.O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12.O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12
• InChI: InChI=1S/2C21H20O11.C5H11NO2/c2*22-6-14-17(27)19(29)20(30)21(32-14)16-11(26)5-13-15(18(16)28)10(25)4-12(31-13)7-1-2-8(23)9(24)3-7;1-3(2)4(6)5(7)8/h2*1-5,14,17,19-24,26-30H,6H2;3-4H,6H2,1-2H3,(H,7,8)/t2*14-,17-,19+,20-,21+;4-/m110/s1
• InChIKey: UYPKEHFEBQIOCW-SKFHEUBRSA-N
• XLogP: -0.35
• TPSA: 465.88 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 24
• Rotatable Bonds: 8
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1013.91
LogP ≤ 5	-0.35
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2S)-2-amino-3-methylbutanoic acid;bis(2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one) (CID 87309376) is (2S)-2-amino-3-methylbutanoic acid;bis(2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one).

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

The canonical SMILES for (2S)-2-amino-3-methylbutanoic acid;bis(2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one) is CC(C)[C@H](N)C(=O)O.O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12.O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12.

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

The InChIKey is UYPKEHFEBQIOCW-SKFHEUBRSA-N. The full InChI is InChI=1S/2C21H20O11.C5H11NO2/c2*22-6-14-17(27)19(29)20(30)21(32-14)16-11(26)5-13-15(18(16)28)10(25)4-12(31-13)7-1-2-8(23)9(24)3-7;1-3(2)4(6)5(7)8/h2*1-5,14,17,19-24,26-30H,6H2;3-4H,6H2,1-2H3,(H,7,8)/t2*14-,17-,19+,20-,21+;4-/m110/s1.

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

(2S)-2-amino-3-methylbutanoic acid;bis(2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one) has a molecular weight of 1013.91 g/mol, XLogP of -0.35, 8 rotatable bonds, 18 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-3-methylbutanoic acid;bis(2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one) is sourced from PubChem (CID 87309376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).