2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylfuran-3-carbonyl]amino]-3-phenylpropanoic acid

C23H21NO6 — CID 3157212

IUPAC2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylfuran-3-carbonyl]amino]-3-phenylpropanoic acid
SMILESCc1oc(-c2ccc3c(c2)OCCO3)cc1C(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C23H21NO6/c1-14-17(22(25)24-18(23(26)27)11-15-5-3-2-4-6-15)13-20(30-14)16-7-8-19-21(12-16)29-10-9-28-19/h2-8,12-13,18H,9-11H2,1H3,(H,24,25)(H,26,27)
InChIKeyGRCZPBSVGRPYCV-UHFFFAOYSA-N
MW407.42 g/mol
LogP3.45
Rot. Bonds6

About 2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylfuran-3-carbonyl]amino]-3-phenylpropanoic acid

2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylfuran-3-carbonyl]amino]-3-phenylpropanoic acid (PubChem CID 3157212) has the molecular formula C23H21NO6 and a molecular weight of 407.42 g/mol. Its IUPAC name is 2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylfuran-3-carbonyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylfuran-3-carbonyl]amino]-3-phenylpropanoic acid
PubChem CID3157212
Molecular FormulaC23H21NO6
Molecular Weight407.42 g/mol
Exact Mass407.14
IUPAC Name2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylfuran-3-carbonyl]amino]-3-phenylpropanoic acid
SMILESCc1oc(-c2ccc3c(c2)OCCO3)cc1C(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C23H21NO6/c1-14-17(22(25)24-18(23(26)27)11-15-5-3-2-4-6-15)13-20(30-14)16-7-8-19-21(12-16)29-10-9-28-19/h2-8,12-13,18H,9-11H2,1H3,(H,24,25)(H,26,27)
InChIKeyGRCZPBSVGRPYCV-UHFFFAOYSA-N
XLogP3.45
TPSA98.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.42
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylfuran-3-carbonyl]amino]-3-phenylpropanoic acid?
The IUPAC name of 2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylfuran-3-carbonyl]amino]-3-phenylpropanoic acid (CID 3157212) is 2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylfuran-3-carbonyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylfuran-3-carbonyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylfuran-3-carbonyl]amino]-3-phenylpropanoic acid is Cc1oc(-c2ccc3c(c2)OCCO3)cc1C(=O)NC(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylfuran-3-carbonyl]amino]-3-phenylpropanoic acid?
The InChIKey is GRCZPBSVGRPYCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO6/c1-14-17(22(25)24-18(23(26)27)11-15-5-3-2-4-6-15)13-20(30-14)16-7-8-19-21(12-16)29-10-9-28-19/h2-8,12-13,18H,9-11H2,1H3,(H,24,25)(H,26,27).
What are the key properties of 2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylfuran-3-carbonyl]amino]-3-phenylpropanoic acid?
2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylfuran-3-carbonyl]amino]-3-phenylpropanoic acid has a molecular weight of 407.42 g/mol, XLogP of 3.45, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylfuran-3-carbonyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 3157212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).