(4S)-4-amino-5-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-5-oxopentanoic acid

C20H17NO10 — CID 142727079

About (4S)-4-amino-5-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-5-oxopentanoic acid

(4S)-4-amino-5-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-5-oxopentanoic acid (PubChem CID 142727079) has the molecular formula C20H17NO10 and a molecular weight of 431.35 g/mol. Its IUPAC name is (4S)-4-amino-5-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-amino-5-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-5-oxopentanoic acid
• PubChem CID: 142727079
• Molecular Formula: C20H17NO10
• Molecular Weight: 431.35 g/mol
• Exact Mass: 431.09
• IUPAC Name: (4S)-4-amino-5-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-5-oxopentanoic acid
• SMILES: N[C@@H](CCC(=O)O)C(=O)Oc1c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c2c1=O
• InChI: InChI=1S/C20H17NO10/c21-10(2-4-15(26)27)20(29)31-19-17(28)16-13(25)6-9(22)7-14(16)30-18(19)8-1-3-11(23)12(24)5-8/h1,3,5-7,10,22-25H,2,4,21H2,(H,26,27)/t10-/m0/s1
• InChIKey: BKYDKKNHTLJIMM-JTQLQIEISA-N
• XLogP: 1.38
• TPSA: 200.75 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.35
LogP ≤ 5	1.38
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

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 (4S)-4-amino-5-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-5-oxopentanoic acid?

The IUPAC name of (4S)-4-amino-5-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-5-oxopentanoic acid (CID 142727079) is (4S)-4-amino-5-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-amino-5-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-amino-5-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-5-oxopentanoic acid is N[C@@H](CCC(=O)O)C(=O)Oc1c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c2c1=O.

What is the InChIKey of (4S)-4-amino-5-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-5-oxopentanoic acid?

The InChIKey is BKYDKKNHTLJIMM-JTQLQIEISA-N. The full InChI is InChI=1S/C20H17NO10/c21-10(2-4-15(26)27)20(29)31-19-17(28)16-13(25)6-9(22)7-14(16)30-18(19)8-1-3-11(23)12(24)5-8/h1,3,5-7,10,22-25H,2,4,21H2,(H,26,27)/t10-/m0/s1.

What are the key properties of (4S)-4-amino-5-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-5-oxopentanoic acid?

(4S)-4-amino-5-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-5-oxopentanoic acid has a molecular weight of 431.35 g/mol, XLogP of 1.38, 6 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-amino-5-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-5-oxopentanoic acid is sourced from PubChem (CID 142727079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).