3-phenyl-2-[[2-(2,3,4,9-tetramethyl-7-oxofuro[2,3-f]chromen-8-yl)acetyl]amino]propanoic acid

C26H25NO6 — CID 73256609

IUPAC3-phenyl-2-[[2-(2,3,4,9-tetramethyl-7-oxofuro[2,3-f]chromen-8-yl)acetyl]amino]propanoic acid
SMILESCc1oc2c(c(C)cc3oc(=O)c(CC(=O)NC(Cc4ccccc4)C(=O)O)c(C)c32)c1C
InChIInChI=1S/C26H25NO6/c1-13-10-20-23(24-22(13)14(2)16(4)32-24)15(3)18(26(31)33-20)12-21(28)27-19(25(29)30)11-17-8-6-5-7-9-17/h5-10,19H,11-12H2,1-4H3,(H,27,28)(H,29,30)
InChIKeyMZPCEUUKQJAFTG-UHFFFAOYSA-N
MW447.49 g/mol
LogP4.13
Rot. Bonds6

About 3-phenyl-2-[[2-(2,3,4,9-tetramethyl-7-oxofuro[2,3-f]chromen-8-yl)acetyl]amino]propanoic acid

3-phenyl-2-[[2-(2,3,4,9-tetramethyl-7-oxofuro[2,3-f]chromen-8-yl)acetyl]amino]propanoic acid (PubChem CID 73256609) has the molecular formula C26H25NO6 and a molecular weight of 447.49 g/mol. Its IUPAC name is 3-phenyl-2-[[2-(2,3,4,9-tetramethyl-7-oxofuro[2,3-f]chromen-8-yl)acetyl]amino]propanoic acid.

Molecular Properties

Compound Name3-phenyl-2-[[2-(2,3,4,9-tetramethyl-7-oxofuro[2,3-f]chromen-8-yl)acetyl]amino]propanoic acid
PubChem CID73256609
Molecular FormulaC26H25NO6
Molecular Weight447.49 g/mol
Exact Mass447.17
IUPAC Name3-phenyl-2-[[2-(2,3,4,9-tetramethyl-7-oxofuro[2,3-f]chromen-8-yl)acetyl]amino]propanoic acid
SMILESCc1oc2c(c(C)cc3oc(=O)c(CC(=O)NC(Cc4ccccc4)C(=O)O)c(C)c32)c1C
InChIInChI=1S/C26H25NO6/c1-13-10-20-23(24-22(13)14(2)16(4)32-24)15(3)18(26(31)33-20)12-21(28)27-19(25(29)30)11-17-8-6-5-7-9-17/h5-10,19H,11-12H2,1-4H3,(H,27,28)(H,29,30)
InChIKeyMZPCEUUKQJAFTG-UHFFFAOYSA-N
XLogP4.13
TPSA109.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.49
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-methylsulfanyl-2-[[2-(2,3,4,9-tetramethyl-7-oxofuro[2,3-f]chromen-8-yl)acetyl]amino]butanoic acid
CID 73256698
3-(4-chlorophenyl)-2-[[2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]propanoic acid
CID 5122056
3-phenyl-2-[3-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]propanoic acid
CID 3848769
2-(2,3,4,9-tetramethyl-7-oxofuro[2,3-f]chromen-8-yl)-N-(2,2,6,6-tetramethylpiperidin-4-yl)acetamide
CID 4868974
3-(4-chlorophenyl)-2-[[2-(2,5-dimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)acetyl]amino]propanoic acid
CID 3799317
N-(3-phenylpropyl)-2-(3,4,9-trimethyl-7-oxofuro[2,3-f]chromen-8-yl)acetamide
CID 4869284
N-[(2R)-2-hydroxy-2-phenylethyl]-2-(3,4,9-trimethyl-7-oxofuro[2,3-f]chromen-8-yl)acetamide
CID 7096783
3-benzylsulfanyl-2-[[2-(2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]propanoic acid
CID 3518791
2,3,4,9-tetramethyl-8-(2-oxo-2-piperidin-1-ylethyl)furo[2,3-f]chromen-7-one
CID 4914357
2-[[2-[[2-[[2-(5-methoxy-4,7-dimethyl-2-oxochromen-3-yl)acetyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 73256098
2-[[2-[3-(4-chlorophenyl)-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl]acetyl]amino]-3-phenylpropanoic acid
CID 5157015
3-(4-chlorophenyl)-2-[[2-(6,7-dimethoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]propanoic acid
CID 3790110

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-2-[[2-(2,3,4,9-tetramethyl-7-oxofuro[2,3-f]chromen-8-yl)acetyl]amino]propanoic acid?
The IUPAC name of 3-phenyl-2-[[2-(2,3,4,9-tetramethyl-7-oxofuro[2,3-f]chromen-8-yl)acetyl]amino]propanoic acid (CID 73256609) is 3-phenyl-2-[[2-(2,3,4,9-tetramethyl-7-oxofuro[2,3-f]chromen-8-yl)acetyl]amino]propanoic acid.
What is the SMILES notation for 3-phenyl-2-[[2-(2,3,4,9-tetramethyl-7-oxofuro[2,3-f]chromen-8-yl)acetyl]amino]propanoic acid?
The canonical SMILES for 3-phenyl-2-[[2-(2,3,4,9-tetramethyl-7-oxofuro[2,3-f]chromen-8-yl)acetyl]amino]propanoic acid is Cc1oc2c(c(C)cc3oc(=O)c(CC(=O)NC(Cc4ccccc4)C(=O)O)c(C)c32)c1C.
What is the InChIKey of 3-phenyl-2-[[2-(2,3,4,9-tetramethyl-7-oxofuro[2,3-f]chromen-8-yl)acetyl]amino]propanoic acid?
The InChIKey is MZPCEUUKQJAFTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO6/c1-13-10-20-23(24-22(13)14(2)16(4)32-24)15(3)18(26(31)33-20)12-21(28)27-19(25(29)30)11-17-8-6-5-7-9-17/h5-10,19H,11-12H2,1-4H3,(H,27,28)(H,29,30).
What are the key properties of 3-phenyl-2-[[2-(2,3,4,9-tetramethyl-7-oxofuro[2,3-f]chromen-8-yl)acetyl]amino]propanoic acid?
3-phenyl-2-[[2-(2,3,4,9-tetramethyl-7-oxofuro[2,3-f]chromen-8-yl)acetyl]amino]propanoic acid has a molecular weight of 447.49 g/mol, XLogP of 4.13, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-2-[[2-(2,3,4,9-tetramethyl-7-oxofuro[2,3-f]chromen-8-yl)acetyl]amino]propanoic acid is sourced from PubChem (CID 73256609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).