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

C21H27NO7 — CID 73348002

IUPACmethyl (2S)-2-[[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)CC/C(C)=C/Cc1c(O)c2c(c(C)c1OC)COC2=O
InChIInChI=1S/C21H27NO7/c1-11(7-9-16(23)22-13(3)20(25)28-5)6-8-14-18(24)17-15(10-29-21(17)26)12(2)19(14)27-4/h6,13,24H,7-10H2,1-5H3,(H,22,23)/b11-6+/t13-/m0/s1
InChIKeyJKTYGYSSQFVLFR-VKUYVZBCSA-N
MW405.45 g/mol
LogP2.33
Rot. Bonds8

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

methyl (2S)-2-[[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]propanoate (PubChem CID 73348002) has the molecular formula C21H27NO7 and a molecular weight of 405.45 g/mol. Its IUPAC name is methyl (2S)-2-[[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]propanoate
PubChem CID73348002
Molecular FormulaC21H27NO7
Molecular Weight405.45 g/mol
Exact Mass405.18
IUPAC Namemethyl (2S)-2-[[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)CC/C(C)=C/Cc1c(O)c2c(c(C)c1OC)COC2=O
InChIInChI=1S/C21H27NO7/c1-11(7-9-16(23)22-13(3)20(25)28-5)6-8-14-18(24)17-15(10-29-21(17)26)12(2)19(14)27-4/h6,13,24H,7-10H2,1-5H3,(H,22,23)/b11-6+/t13-/m0/s1
InChIKeyJKTYGYSSQFVLFR-VKUYVZBCSA-N
XLogP2.33
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 methyl (2S)-2-[[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]propanoate?
The IUPAC name of methyl (2S)-2-[[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]propanoate (CID 73348002) is methyl (2S)-2-[[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]propanoate?
The canonical SMILES for methyl (2S)-2-[[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]propanoate is COC(=O)[C@H](C)NC(=O)CC/C(C)=C/Cc1c(O)c2c(c(C)c1OC)COC2=O.
What is the InChIKey of methyl (2S)-2-[[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]propanoate?
The InChIKey is JKTYGYSSQFVLFR-VKUYVZBCSA-N. The full InChI is InChI=1S/C21H27NO7/c1-11(7-9-16(23)22-13(3)20(25)28-5)6-8-14-18(24)17-15(10-29-21(17)26)12(2)19(14)27-4/h6,13,24H,7-10H2,1-5H3,(H,22,23)/b11-6+/t13-/m0/s1.
What are the key properties of methyl (2S)-2-[[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]propanoate?
methyl (2S)-2-[[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]propanoate has a molecular weight of 405.45 g/mol, XLogP of 2.33, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]propanoate is sourced from PubChem (CID 73348002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).