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

C23H31NO7 — CID 73357134

IUPAC(2S)-2-[[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]-4-methylpentanoic acid
SMILESCOc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)N[C@@H](CC(C)C)C(=O)O)C(=O)OC2
InChIInChI=1S/C23H31NO7/c1-12(2)10-17(22(27)28)24-18(25)9-7-13(3)6-8-15-20(26)19-16(11-31-23(19)29)14(4)21(15)30-5/h6,12,17,26H,7-11H2,1-5H3,(H,24,25)(H,27,28)/b13-6+/t17-/m0/s1
InChIKeyLSJYQLWMSSUPMX-SDTVSMOJSA-N
MW433.50 g/mol
LogP3.26
Rot. Bonds10

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

(2S)-2-[[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]-4-methylpentanoic acid (PubChem CID 73357134) has the molecular formula C23H31NO7 and a molecular weight of 433.50 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]-4-methylpentanoic 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]-4-methylpentanoic acid
PubChem CID73357134
Molecular FormulaC23H31NO7
Molecular Weight433.50 g/mol
Exact Mass433.21
IUPAC Name(2S)-2-[[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]-4-methylpentanoic acid
SMILESCOc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)N[C@@H](CC(C)C)C(=O)O)C(=O)OC2
InChIInChI=1S/C23H31NO7/c1-12(2)10-17(22(27)28)24-18(25)9-7-13(3)6-8-15-20(26)19-16(11-31-23(19)29)14(4)21(15)30-5/h6,12,17,26H,7-11H2,1-5H3,(H,24,25)(H,27,28)/b13-6+/t17-/m0/s1
InChIKeyLSJYQLWMSSUPMX-SDTVSMOJSA-N
XLogP3.26
TPSA122.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.50
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

(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
N-(1-amino-3-methyl-1-oxobutan-2-yl)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enamide
CID 91941484
azane;(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid
CID 68729941
7-hydroxy-5-methoxy-4-methyl-6-[(E)-3-methyl-6-oxohept-2-enyl]-3H-2-benzofuran-1-one
CID 58607186
zinc bis((E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate)
CID 11411441
(E)-N-cyclopentyl-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enamide
CID 52905514
phosphanyl (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate
CID 162423388
chloro (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate
CID 142963071
7-hydroxy-6-[(2E)-8-hydroxy-3,7-dimethylnona-2,8-dienyl]-5-methoxy-4-methyl-3H-2-benzofuran-1-one
CID 59821761
(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-2-(2-oxopropyl)hex-4-enoic acid
CID 59981603
(E)-N-(4-chlorophenyl)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enamide
CID 162648640
N-(4-bromophenyl)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enamide
CID 71963780

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]-4-methylpentanoic 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]-4-methylpentanoic acid (CID 73357134) is (2S)-2-[[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]-4-methylpentanoic 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]-4-methylpentanoic 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]-4-methylpentanoic acid is COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)N[C@@H](CC(C)C)C(=O)O)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]-4-methylpentanoic acid?
The InChIKey is LSJYQLWMSSUPMX-SDTVSMOJSA-N. The full InChI is InChI=1S/C23H31NO7/c1-12(2)10-17(22(27)28)24-18(25)9-7-13(3)6-8-15-20(26)19-16(11-31-23(19)29)14(4)21(15)30-5/h6,12,17,26H,7-11H2,1-5H3,(H,24,25)(H,27,28)/b13-6+/t17-/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]-4-methylpentanoic acid?
(2S)-2-[[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]-4-methylpentanoic acid has a molecular weight of 433.50 g/mol, XLogP of 3.26, 10 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]-4-methylpentanoic acid is sourced from PubChem (CID 73357134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).