3-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)amino]-2-oxoethyl]sulfanylpropanoic acid

C25H19NO8S — CID 22027553

IUPAC3-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)amino]-2-oxoethyl]sulfanylpropanoic acid
SMILESO=C(O)CCSCC(=O)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21
InChIInChI=1S/C25H19NO8S/c27-14-2-5-18-20(10-14)33-21-11-15(28)3-6-19(21)25(18)17-4-1-13(9-16(17)24(32)34-25)26-22(29)12-35-8-7-23(30)31/h1-6,9-11,27-28H,7-8,12H2,(H,26,29)(H,30,31)
InChIKeyAJCUCAVQNSVXPC-UHFFFAOYSA-N
MW493.49 g/mol
LogP3.81
Rot. Bonds6

About 3-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)amino]-2-oxoethyl]sulfanylpropanoic acid

3-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)amino]-2-oxoethyl]sulfanylpropanoic acid (PubChem CID 22027553) has the molecular formula C25H19NO8S and a molecular weight of 493.49 g/mol. Its IUPAC name is 3-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)amino]-2-oxoethyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name3-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)amino]-2-oxoethyl]sulfanylpropanoic acid
PubChem CID22027553
Molecular FormulaC25H19NO8S
Molecular Weight493.49 g/mol
Exact Mass493.08
IUPAC Name3-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)amino]-2-oxoethyl]sulfanylpropanoic acid
SMILESO=C(O)CCSCC(=O)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21
InChIInChI=1S/C25H19NO8S/c27-14-2-5-18-20(10-14)33-21-11-15(28)3-6-19(21)25(18)17-4-1-13(9-16(17)24(32)34-25)26-22(29)12-35-8-7-23(30)31/h1-6,9-11,27-28H,7-8,12H2,(H,26,29)(H,30,31)
InChIKeyAJCUCAVQNSVXPC-UHFFFAOYSA-N
XLogP3.81
TPSA142.39 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.49
LogP ≤ 53.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)amino]-2-oxoethyl]sulfanylpropanoic acid?
The IUPAC name of 3-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)amino]-2-oxoethyl]sulfanylpropanoic acid (CID 22027553) is 3-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)amino]-2-oxoethyl]sulfanylpropanoic acid.
What is the SMILES notation for 3-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)amino]-2-oxoethyl]sulfanylpropanoic acid?
The canonical SMILES for 3-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)amino]-2-oxoethyl]sulfanylpropanoic acid is O=C(O)CCSCC(=O)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21.
What is the InChIKey of 3-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)amino]-2-oxoethyl]sulfanylpropanoic acid?
The InChIKey is AJCUCAVQNSVXPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19NO8S/c27-14-2-5-18-20(10-14)33-21-11-15(28)3-6-19(21)25(18)17-4-1-13(9-16(17)24(32)34-25)26-22(29)12-35-8-7-23(30)31/h1-6,9-11,27-28H,7-8,12H2,(H,26,29)(H,30,31).
What are the key properties of 3-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)amino]-2-oxoethyl]sulfanylpropanoic acid?
3-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)amino]-2-oxoethyl]sulfanylpropanoic acid has a molecular weight of 493.49 g/mol, XLogP of 3.81, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)amino]-2-oxoethyl]sulfanylpropanoic acid is sourced from PubChem (CID 22027553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).