(2R)-2-[[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]propanoic acid

C20H25NO7 — CID 73355587

IUPAC(2R)-2-[[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]propanoic acid
SMILESCOc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)N[C@H](C)C(=O)O)C(=O)OC2
InChIInChI=1S/C20H25NO7/c1-10(6-8-15(22)21-12(3)19(24)25)5-7-13-17(23)16-14(9-28-20(16)26)11(2)18(13)27-4/h5,12,23H,6-9H2,1-4H3,(H,21,22)(H,24,25)/b10-5+/t12-/m1/s1
InChIKeyQCUJXAVSETVBBO-SBKJXLNCSA-N
MW391.42 g/mol
LogP2.24
Rot. Bonds8

About (2R)-2-[[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]propanoic acid

(2R)-2-[[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]propanoic acid (PubChem CID 73355587) has the molecular formula C20H25NO7 and a molecular weight of 391.42 g/mol. Its IUPAC name is (2R)-2-[[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]propanoic acid
PubChem CID73355587
Molecular FormulaC20H25NO7
Molecular Weight391.42 g/mol
Exact Mass391.16
IUPAC Name(2R)-2-[[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]propanoic acid
SMILESCOc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)N[C@H](C)C(=O)O)C(=O)OC2
InChIInChI=1S/C20H25NO7/c1-10(6-8-15(22)21-12(3)19(24)25)5-7-13-17(23)16-14(9-28-20(16)26)11(2)18(13)27-4/h5,12,23H,6-9H2,1-4H3,(H,21,22)(H,24,25)/b10-5+/t12-/m1/s1
InChIKeyQCUJXAVSETVBBO-SBKJXLNCSA-N
XLogP2.24
TPSA122.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.42
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]propanoic acid?
The IUPAC name of (2R)-2-[[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]propanoic acid (CID 73355587) is (2R)-2-[[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]propanoic acid.
What is the SMILES notation for (2R)-2-[[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]propanoic acid?
The canonical SMILES for (2R)-2-[[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]propanoic acid is COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)N[C@H](C)C(=O)O)C(=O)OC2.
What is the InChIKey of (2R)-2-[[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]propanoic acid?
The InChIKey is QCUJXAVSETVBBO-SBKJXLNCSA-N. The full InChI is InChI=1S/C20H25NO7/c1-10(6-8-15(22)21-12(3)19(24)25)5-7-13-17(23)16-14(9-28-20(16)26)11(2)18(13)27-4/h5,12,23H,6-9H2,1-4H3,(H,21,22)(H,24,25)/b10-5+/t12-/m1/s1.
What are the key properties of (2R)-2-[[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]propanoic acid?
(2R)-2-[[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]propanoic acid has a molecular weight of 391.42 g/mol, XLogP of 2.24, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]propanoic acid is sourced from PubChem (CID 73355587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).