2-[(2R)-2-amino-3-oxopropyl]sulfanyl-N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-yl)acetamide

C25H20N2O7S — CID 173289141

IUPAC2-[(2R)-2-amino-3-oxopropyl]sulfanyl-N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-yl)acetamide
SMILESN[C@H](C=O)CSCC(=O)Nc1cccc2c1C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21
InChIInChI=1S/C25H20N2O7S/c26-13(10-28)11-35-12-22(31)27-19-3-1-2-18-23(19)24(32)34-25(18)16-6-4-14(29)8-20(16)33-21-9-15(30)5-7-17(21)25/h1-10,13,29-30H,11-12,26H2,(H,27,31)/t13-/m1/s1
InChIKeyIYALNJYUXFPZHP-CYBMUJFWSA-N
MW492.51 g/mol
LogP2.86
Rot. Bonds6

About 2-[(2R)-2-amino-3-oxopropyl]sulfanyl-N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-yl)acetamide

2-[(2R)-2-amino-3-oxopropyl]sulfanyl-N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-yl)acetamide (PubChem CID 173289141) has the molecular formula C25H20N2O7S and a molecular weight of 492.51 g/mol. Its IUPAC name is 2-[(2R)-2-amino-3-oxopropyl]sulfanyl-N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-yl)acetamide.

Molecular Properties

Compound Name2-[(2R)-2-amino-3-oxopropyl]sulfanyl-N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-yl)acetamide
PubChem CID173289141
Molecular FormulaC25H20N2O7S
Molecular Weight492.51 g/mol
Exact Mass492.10
IUPAC Name2-[(2R)-2-amino-3-oxopropyl]sulfanyl-N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-yl)acetamide
SMILESN[C@H](C=O)CSCC(=O)Nc1cccc2c1C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21
InChIInChI=1S/C25H20N2O7S/c26-13(10-28)11-35-12-22(31)27-19-3-1-2-18-23(19)24(32)34-25(18)16-6-4-14(29)8-20(16)33-21-9-15(30)5-7-17(21)25/h1-10,13,29-30H,11-12,26H2,(H,27,31)/t13-/m1/s1
InChIKeyIYALNJYUXFPZHP-CYBMUJFWSA-N
XLogP2.86
TPSA148.18 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.51
LogP ≤ 52.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-amino-3-oxopropyl]sulfanyl-N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-yl)acetamide?
The IUPAC name of 2-[(2R)-2-amino-3-oxopropyl]sulfanyl-N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-yl)acetamide (CID 173289141) is 2-[(2R)-2-amino-3-oxopropyl]sulfanyl-N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-yl)acetamide.
What is the SMILES notation for 2-[(2R)-2-amino-3-oxopropyl]sulfanyl-N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-yl)acetamide?
The canonical SMILES for 2-[(2R)-2-amino-3-oxopropyl]sulfanyl-N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-yl)acetamide is N[C@H](C=O)CSCC(=O)Nc1cccc2c1C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21.
What is the InChIKey of 2-[(2R)-2-amino-3-oxopropyl]sulfanyl-N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-yl)acetamide?
The InChIKey is IYALNJYUXFPZHP-CYBMUJFWSA-N. The full InChI is InChI=1S/C25H20N2O7S/c26-13(10-28)11-35-12-22(31)27-19-3-1-2-18-23(19)24(32)34-25(18)16-6-4-14(29)8-20(16)33-21-9-15(30)5-7-17(21)25/h1-10,13,29-30H,11-12,26H2,(H,27,31)/t13-/m1/s1.
What are the key properties of 2-[(2R)-2-amino-3-oxopropyl]sulfanyl-N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-yl)acetamide?
2-[(2R)-2-amino-3-oxopropyl]sulfanyl-N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-yl)acetamide has a molecular weight of 492.51 g/mol, XLogP of 2.86, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-2-amino-3-oxopropyl]sulfanyl-N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-yl)acetamide is sourced from PubChem (CID 173289141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).