3-methylsulfanyl-2-[3-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]propanoic acid

C21H23NO6S — CID 3777099

IUPAC3-methylsulfanyl-2-[3-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]propanoic acid
SMILESCSCC(NC(=O)CCc1c(C)c2cc3c(C)c(C)oc3cc2oc1=O)C(=O)O
InChIInChI=1S/C21H23NO6S/c1-10-12(3)27-17-8-18-15(7-14(10)17)11(2)13(21(26)28-18)5-6-19(23)22-16(9-29-4)20(24)25/h7-8,16H,5-6,9H2,1-4H3,(H,22,23)(H,24,25)
InChIKeyGDAQWLSZIWQPJL-UHFFFAOYSA-N
MW417.48 g/mol
LogP3.33
Rot. Bonds7

About 3-methylsulfanyl-2-[3-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]propanoic acid

3-methylsulfanyl-2-[3-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]propanoic acid (PubChem CID 3777099) has the molecular formula C21H23NO6S and a molecular weight of 417.48 g/mol. Its IUPAC name is 3-methylsulfanyl-2-[3-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]propanoic acid.

Molecular Properties

Compound Name3-methylsulfanyl-2-[3-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]propanoic acid
PubChem CID3777099
Molecular FormulaC21H23NO6S
Molecular Weight417.48 g/mol
Exact Mass417.12
IUPAC Name3-methylsulfanyl-2-[3-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]propanoic acid
SMILESCSCC(NC(=O)CCc1c(C)c2cc3c(C)c(C)oc3cc2oc1=O)C(=O)O
InChIInChI=1S/C21H23NO6S/c1-10-12(3)27-17-8-18-15(7-14(10)17)11(2)13(21(26)28-18)5-6-19(23)22-16(9-29-4)20(24)25/h7-8,16H,5-6,9H2,1-4H3,(H,22,23)(H,24,25)
InChIKeyGDAQWLSZIWQPJL-UHFFFAOYSA-N
XLogP3.33
TPSA109.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.48
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanyl-2-[3-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]propanoic acid?
The IUPAC name of 3-methylsulfanyl-2-[3-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]propanoic acid (CID 3777099) is 3-methylsulfanyl-2-[3-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]propanoic acid.
What is the SMILES notation for 3-methylsulfanyl-2-[3-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]propanoic acid?
The canonical SMILES for 3-methylsulfanyl-2-[3-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]propanoic acid is CSCC(NC(=O)CCc1c(C)c2cc3c(C)c(C)oc3cc2oc1=O)C(=O)O.
What is the InChIKey of 3-methylsulfanyl-2-[3-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]propanoic acid?
The InChIKey is GDAQWLSZIWQPJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO6S/c1-10-12(3)27-17-8-18-15(7-14(10)17)11(2)13(21(26)28-18)5-6-19(23)22-16(9-29-4)20(24)25/h7-8,16H,5-6,9H2,1-4H3,(H,22,23)(H,24,25).
What are the key properties of 3-methylsulfanyl-2-[3-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]propanoic acid?
3-methylsulfanyl-2-[3-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]propanoic acid has a molecular weight of 417.48 g/mol, XLogP of 3.33, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyl-2-[3-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]propanoic acid is sourced from PubChem (CID 3777099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).