2-[[2-(4-methyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)acetyl]amino]butanoic acid

C22H23NO6 — CID 3327050

IUPAC2-[[2-(4-methyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)acetyl]amino]butanoic acid
SMILESCCC(NC(=O)Cc1c(C)c2cc3c4c(oc3cc2oc1=O)CCCC4)C(=O)O
InChIInChI=1S/C22H23NO6/c1-3-16(21(25)26)23-20(24)9-14-11(2)13-8-15-12-6-4-5-7-17(12)28-19(15)10-18(13)29-22(14)27/h8,10,16H,3-7,9H2,1-2H3,(H,23,24)(H,25,26)
InChIKeyLJUQQAQFWQGEAX-UHFFFAOYSA-N
MW397.43 g/mol
LogP3.25
Rot. Bonds5

About 2-[[2-(4-methyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)acetyl]amino]butanoic acid

2-[[2-(4-methyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)acetyl]amino]butanoic acid (PubChem CID 3327050) has the molecular formula C22H23NO6 and a molecular weight of 397.43 g/mol. Its IUPAC name is 2-[[2-(4-methyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)acetyl]amino]butanoic acid.

Molecular Properties

Compound Name2-[[2-(4-methyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)acetyl]amino]butanoic acid
PubChem CID3327050
Molecular FormulaC22H23NO6
Molecular Weight397.43 g/mol
Exact Mass397.15
IUPAC Name2-[[2-(4-methyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)acetyl]amino]butanoic acid
SMILESCCC(NC(=O)Cc1c(C)c2cc3c4c(oc3cc2oc1=O)CCCC4)C(=O)O
InChIInChI=1S/C22H23NO6/c1-3-16(21(25)26)23-20(24)9-14-11(2)13-8-15-12-6-4-5-7-17(12)28-19(15)10-18(13)29-22(14)27/h8,10,16H,3-7,9H2,1-2H3,(H,23,24)(H,25,26)
InChIKeyLJUQQAQFWQGEAX-UHFFFAOYSA-N
XLogP3.25
TPSA109.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-methyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)acetyl]amino]butanoic acid?
The IUPAC name of 2-[[2-(4-methyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)acetyl]amino]butanoic acid (CID 3327050) is 2-[[2-(4-methyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)acetyl]amino]butanoic acid.
What is the SMILES notation for 2-[[2-(4-methyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)acetyl]amino]butanoic acid?
The canonical SMILES for 2-[[2-(4-methyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)acetyl]amino]butanoic acid is CCC(NC(=O)Cc1c(C)c2cc3c4c(oc3cc2oc1=O)CCCC4)C(=O)O.
What is the InChIKey of 2-[[2-(4-methyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)acetyl]amino]butanoic acid?
The InChIKey is LJUQQAQFWQGEAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO6/c1-3-16(21(25)26)23-20(24)9-14-11(2)13-8-15-12-6-4-5-7-17(12)28-19(15)10-18(13)29-22(14)27/h8,10,16H,3-7,9H2,1-2H3,(H,23,24)(H,25,26).
What are the key properties of 2-[[2-(4-methyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)acetyl]amino]butanoic acid?
2-[[2-(4-methyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)acetyl]amino]butanoic acid has a molecular weight of 397.43 g/mol, XLogP of 3.25, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-methyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)acetyl]amino]butanoic acid is sourced from PubChem (CID 3327050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).