5-amino-2-ethylpentanoic acid;3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid

C28H27NO9 — CID 131715159

IUPAC5-amino-2-ethylpentanoic acid;3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid
SMILESCCC(CCCN)C(=O)O.O=C(O)c1ccc2c(c1)C1(OC2=O)c2ccc(O)cc2Oc2cc(O)ccc21
InChIInChI=1S/C21H12O7.C7H15NO2/c22-11-2-5-14-17(8-11)27-18-9-12(23)3-6-15(18)21(14)16-7-10(19(24)25)1-4-13(16)20(26)28-21;1-2-6(7(9)10)4-3-5-8/h1-9,22-23H,(H,24,25);6H,2-5,8H2,1H3,(H,9,10)
InChIKeyBUHORIRTGOVFSI-UHFFFAOYSA-N
MW521.52 g/mol
LogP4.20
Rot. Bonds6

About 5-amino-2-ethylpentanoic acid;3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid

5-amino-2-ethylpentanoic acid;3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid (PubChem CID 131715159) has the molecular formula C28H27NO9 and a molecular weight of 521.52 g/mol. Its IUPAC name is 5-amino-2-ethylpentanoic acid;3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid.

Molecular Properties

Compound Name5-amino-2-ethylpentanoic acid;3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid
PubChem CID131715159
Molecular FormulaC28H27NO9
Molecular Weight521.52 g/mol
Exact Mass521.17
IUPAC Name5-amino-2-ethylpentanoic acid;3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid
SMILESCCC(CCCN)C(=O)O.O=C(O)c1ccc2c(c1)C1(OC2=O)c2ccc(O)cc2Oc2cc(O)ccc21
InChIInChI=1S/C21H12O7.C7H15NO2/c22-11-2-5-14-17(8-11)27-18-9-12(23)3-6-15(18)21(14)16-7-10(19(24)25)1-4-13(16)20(26)28-21;1-2-6(7(9)10)4-3-5-8/h1-9,22-23H,(H,24,25);6H,2-5,8H2,1H3,(H,9,10)
InChIKeyBUHORIRTGOVFSI-UHFFFAOYSA-N
XLogP4.20
TPSA176.61 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.52
LogP ≤ 54.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-ethylpentanoic acid;3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid?
The IUPAC name of 5-amino-2-ethylpentanoic acid;3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid (CID 131715159) is 5-amino-2-ethylpentanoic acid;3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid.
What is the SMILES notation for 5-amino-2-ethylpentanoic acid;3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid?
The canonical SMILES for 5-amino-2-ethylpentanoic acid;3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid is CCC(CCCN)C(=O)O.O=C(O)c1ccc2c(c1)C1(OC2=O)c2ccc(O)cc2Oc2cc(O)ccc21.
What is the InChIKey of 5-amino-2-ethylpentanoic acid;3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid?
The InChIKey is BUHORIRTGOVFSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12O7.C7H15NO2/c22-11-2-5-14-17(8-11)27-18-9-12(23)3-6-15(18)21(14)16-7-10(19(24)25)1-4-13(16)20(26)28-21;1-2-6(7(9)10)4-3-5-8/h1-9,22-23H,(H,24,25);6H,2-5,8H2,1H3,(H,9,10).
What are the key properties of 5-amino-2-ethylpentanoic acid;3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid?
5-amino-2-ethylpentanoic acid;3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid has a molecular weight of 521.52 g/mol, XLogP of 4.20, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-ethylpentanoic acid;3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid is sourced from PubChem (CID 131715159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).