3-amino-2-[2,6-dihydroxy-4-(7-hydroxy-4-oxochromen-2-yl)phenoxy]butanoic acid

C19H17NO8 — CID 142667219

IUPAC3-amino-2-[2,6-dihydroxy-4-(7-hydroxy-4-oxochromen-2-yl)phenoxy]butanoic acid
SMILESCC(N)C(Oc1c(O)cc(-c2cc(=O)c3ccc(O)cc3o2)cc1O)C(=O)O
InChIInChI=1S/C19H17NO8/c1-8(20)17(19(25)26)28-18-13(23)4-9(5-14(18)24)15-7-12(22)11-3-2-10(21)6-16(11)27-15/h2-8,17,21,23-24H,20H2,1H3,(H,25,26)
InChIKeyUEPQZJYQZGIIAH-UHFFFAOYSA-N
MW387.34 g/mol
LogP1.76
Rot. Bonds5

About 3-amino-2-[2,6-dihydroxy-4-(7-hydroxy-4-oxochromen-2-yl)phenoxy]butanoic acid

3-amino-2-[2,6-dihydroxy-4-(7-hydroxy-4-oxochromen-2-yl)phenoxy]butanoic acid (PubChem CID 142667219) has the molecular formula C19H17NO8 and a molecular weight of 387.34 g/mol. Its IUPAC name is 3-amino-2-[2,6-dihydroxy-4-(7-hydroxy-4-oxochromen-2-yl)phenoxy]butanoic acid.

Molecular Properties

Compound Name3-amino-2-[2,6-dihydroxy-4-(7-hydroxy-4-oxochromen-2-yl)phenoxy]butanoic acid
PubChem CID142667219
Molecular FormulaC19H17NO8
Molecular Weight387.34 g/mol
Exact Mass387.10
IUPAC Name3-amino-2-[2,6-dihydroxy-4-(7-hydroxy-4-oxochromen-2-yl)phenoxy]butanoic acid
SMILESCC(N)C(Oc1c(O)cc(-c2cc(=O)c3ccc(O)cc3o2)cc1O)C(=O)O
InChIInChI=1S/C19H17NO8/c1-8(20)17(19(25)26)28-18-13(23)4-9(5-14(18)24)15-7-12(22)11-3-2-10(21)6-16(11)27-15/h2-8,17,21,23-24H,20H2,1H3,(H,25,26)
InChIKeyUEPQZJYQZGIIAH-UHFFFAOYSA-N
XLogP1.76
TPSA163.45 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.34
LogP ≤ 51.76
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Related Compounds

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Geraldol
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5-Hydroxy-3,7,3',4'-tetramethoxyflavone
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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[2,6-dihydroxy-4-(7-hydroxy-4-oxochromen-2-yl)phenoxy]butanoic acid?
The IUPAC name of 3-amino-2-[2,6-dihydroxy-4-(7-hydroxy-4-oxochromen-2-yl)phenoxy]butanoic acid (CID 142667219) is 3-amino-2-[2,6-dihydroxy-4-(7-hydroxy-4-oxochromen-2-yl)phenoxy]butanoic acid.
What is the SMILES notation for 3-amino-2-[2,6-dihydroxy-4-(7-hydroxy-4-oxochromen-2-yl)phenoxy]butanoic acid?
The canonical SMILES for 3-amino-2-[2,6-dihydroxy-4-(7-hydroxy-4-oxochromen-2-yl)phenoxy]butanoic acid is CC(N)C(Oc1c(O)cc(-c2cc(=O)c3ccc(O)cc3o2)cc1O)C(=O)O.
What is the InChIKey of 3-amino-2-[2,6-dihydroxy-4-(7-hydroxy-4-oxochromen-2-yl)phenoxy]butanoic acid?
The InChIKey is UEPQZJYQZGIIAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO8/c1-8(20)17(19(25)26)28-18-13(23)4-9(5-14(18)24)15-7-12(22)11-3-2-10(21)6-16(11)27-15/h2-8,17,21,23-24H,20H2,1H3,(H,25,26).
What are the key properties of 3-amino-2-[2,6-dihydroxy-4-(7-hydroxy-4-oxochromen-2-yl)phenoxy]butanoic acid?
3-amino-2-[2,6-dihydroxy-4-(7-hydroxy-4-oxochromen-2-yl)phenoxy]butanoic acid has a molecular weight of 387.34 g/mol, XLogP of 1.76, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[2,6-dihydroxy-4-(7-hydroxy-4-oxochromen-2-yl)phenoxy]butanoic acid is sourced from PubChem (CID 142667219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).