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

C22H29NO7 — CID 72945351

IUPAC(2S)-2-[[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]-3-methylbutanoic acid
SMILESCOc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)N[C@H](C(=O)O)C(C)C)C(=O)OC2
InChIInChI=1S/C22H29NO7/c1-11(2)18(21(26)27)23-16(24)9-7-12(3)6-8-14-19(25)17-15(10-30-22(17)28)13(4)20(14)29-5/h6,11,18,25H,7-10H2,1-5H3,(H,23,24)(H,26,27)/b12-6+/t18-/m0/s1
InChIKeyKGOFUHNHMOROMR-VQANOXKBSA-N
MW419.47 g/mol
LogP2.87
Rot. Bonds9

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

(2S)-2-[[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]-3-methylbutanoic acid (PubChem CID 72945351) has the molecular formula C22H29NO7 and a molecular weight of 419.47 g/mol. Its IUPAC name is (2S)-2-[[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]-3-methylbutanoic acid
PubChem CID72945351
Molecular FormulaC22H29NO7
Molecular Weight419.47 g/mol
Exact Mass419.19
IUPAC Name(2S)-2-[[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]-3-methylbutanoic acid
SMILESCOc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)N[C@H](C(=O)O)C(C)C)C(=O)OC2
InChIInChI=1S/C22H29NO7/c1-11(2)18(21(26)27)23-16(24)9-7-12(3)6-8-14-19(25)17-15(10-30-22(17)28)13(4)20(14)29-5/h6,11,18,25H,7-10H2,1-5H3,(H,23,24)(H,26,27)/b12-6+/t18-/m0/s1
InChIKeyKGOFUHNHMOROMR-VQANOXKBSA-N
XLogP2.87
TPSA122.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.47
LogP ≤ 52.87
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 (2S)-2-[[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]-3-methylbutanoic acid (CID 72945351) is (2S)-2-[[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]-3-methylbutanoic acid is COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)N[C@H](C(=O)O)C(C)C)C(=O)OC2.
What is the InChIKey of (2S)-2-[[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]-3-methylbutanoic acid?
The InChIKey is KGOFUHNHMOROMR-VQANOXKBSA-N. The full InChI is InChI=1S/C22H29NO7/c1-11(2)18(21(26)27)23-16(24)9-7-12(3)6-8-14-19(25)17-15(10-30-22(17)28)13(4)20(14)29-5/h6,11,18,25H,7-10H2,1-5H3,(H,23,24)(H,26,27)/b12-6+/t18-/m0/s1.
What are the key properties of (2S)-2-[[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]-3-methylbutanoic acid?
(2S)-2-[[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]-3-methylbutanoic acid has a molecular weight of 419.47 g/mol, XLogP of 2.87, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 72945351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).