2-(methylamino)-3-oxo-3-[[3,4,5-trihydroxy-4-(1-hydroxy-3-methylbutyl)-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]propanoic acid

C30H35NO13 — CID 162919025

About 2-(methylamino)-3-oxo-3-[[3,4,5-trihydroxy-4-(1-hydroxy-3-methylbutyl)-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]propanoic acid

2-(methylamino)-3-oxo-3-[[3,4,5-trihydroxy-4-(1-hydroxy-3-methylbutyl)-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]propanoic acid (PubChem CID 162919025) has the molecular formula C30H35NO13 and a molecular weight of 617.60 g/mol. Its IUPAC name is 2-(methylamino)-3-oxo-3-[[3,4,5-trihydroxy-4-(1-hydroxy-3-methylbutyl)-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]propanoic acid.

Molecular Properties

• Compound Name: 2-(methylamino)-3-oxo-3-[[3,4,5-trihydroxy-4-(1-hydroxy-3-methylbutyl)-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]propanoic acid
• PubChem CID: 162919025
• Molecular Formula: C30H35NO13
• Molecular Weight: 617.60 g/mol
• Exact Mass: 617.21
• IUPAC Name: 2-(methylamino)-3-oxo-3-[[3,4,5-trihydroxy-4-(1-hydroxy-3-methylbutyl)-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]propanoic acid
• SMILES: CNC(C(=O)O)C(=O)OCC1OC(Oc2ccc3c(=O)c(-c4ccc(O)cc4)coc3c2)C(O)C(O)(C(O)CC(C)C)C1O
• InChI: InChI=1S/C30H35NO13/c1-14(2)10-22(33)30(40)25(35)21(13-42-28(39)23(31-3)27(37)38)44-29(26(30)36)43-17-8-9-18-20(11-17)41-12-19(24(18)34)15-4-6-16(32)7-5-15/h4-9,11-12,14,21-23,25-26,29,31-33,35-36,40H,10,13H2,1-3H3,(H,37,38)
• InChIKey: JURVDXTYAZJHAK-UHFFFAOYSA-N
• XLogP: 0.34
• TPSA: 225.45 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	617.60
LogP ≤ 5	0.34
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)-3-oxo-3-[[3,4,5-trihydroxy-4-(1-hydroxy-3-methylbutyl)-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]propanoic acid?

The IUPAC name of 2-(methylamino)-3-oxo-3-[[3,4,5-trihydroxy-4-(1-hydroxy-3-methylbutyl)-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]propanoic acid (CID 162919025) is 2-(methylamino)-3-oxo-3-[[3,4,5-trihydroxy-4-(1-hydroxy-3-methylbutyl)-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]propanoic acid.

What is the SMILES notation for 2-(methylamino)-3-oxo-3-[[3,4,5-trihydroxy-4-(1-hydroxy-3-methylbutyl)-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]propanoic acid?

The canonical SMILES for 2-(methylamino)-3-oxo-3-[[3,4,5-trihydroxy-4-(1-hydroxy-3-methylbutyl)-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]propanoic acid is CNC(C(=O)O)C(=O)OCC1OC(Oc2ccc3c(=O)c(-c4ccc(O)cc4)coc3c2)C(O)C(O)(C(O)CC(C)C)C1O.

What is the InChIKey of 2-(methylamino)-3-oxo-3-[[3,4,5-trihydroxy-4-(1-hydroxy-3-methylbutyl)-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]propanoic acid?

The InChIKey is JURVDXTYAZJHAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35NO13/c1-14(2)10-22(33)30(40)25(35)21(13-42-28(39)23(31-3)27(37)38)44-29(26(30)36)43-17-8-9-18-20(11-17)41-12-19(24(18)34)15-4-6-16(32)7-5-15/h4-9,11-12,14,21-23,25-26,29,31-33,35-36,40H,10,13H2,1-3H3,(H,37,38).

What are the key properties of 2-(methylamino)-3-oxo-3-[[3,4,5-trihydroxy-4-(1-hydroxy-3-methylbutyl)-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]propanoic acid?

2-(methylamino)-3-oxo-3-[[3,4,5-trihydroxy-4-(1-hydroxy-3-methylbutyl)-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]propanoic acid has a molecular weight of 617.60 g/mol, XLogP of 0.34, 11 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(methylamino)-3-oxo-3-[[3,4,5-trihydroxy-4-(1-hydroxy-3-methylbutyl)-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]propanoic acid is sourced from PubChem (CID 162919025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).