(2S)-4-(5,6-dimethoxy-1-benzoselenophen-2-yl)-2-methyl-4-oxobutanoic acid

C15H16O5Se — CID 170776979

IUPAC(2S)-4-(5,6-dimethoxy-1-benzoselenophen-2-yl)-2-methyl-4-oxobutanoic acid
SMILESCOc1cc2cc(C(=O)C[C@H](C)C(=O)O)[se]c2cc1OC
InChIInChI=1S/C15H16O5Se/c1-8(15(17)18)4-10(16)14-6-9-5-11(19-2)12(20-3)7-13(9)21-14/h5-8H,4H2,1-3H3,(H,17,18)/t8-/m0/s1
InChIKeyIZWDQUHPJLZFKJ-QMMMGPOBSA-N
MW355.25 g/mol
LogP2.21
Rot. Bonds6

About (2S)-4-(5,6-dimethoxy-1-benzoselenophen-2-yl)-2-methyl-4-oxobutanoic acid

(2S)-4-(5,6-dimethoxy-1-benzoselenophen-2-yl)-2-methyl-4-oxobutanoic acid (PubChem CID 170776979) has the molecular formula C15H16O5Se and a molecular weight of 355.25 g/mol. Its IUPAC name is (2S)-4-(5,6-dimethoxy-1-benzoselenophen-2-yl)-2-methyl-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-4-(5,6-dimethoxy-1-benzoselenophen-2-yl)-2-methyl-4-oxobutanoic acid
PubChem CID170776979
Molecular FormulaC15H16O5Se
Molecular Weight355.25 g/mol
Exact Mass356.02
IUPAC Name(2S)-4-(5,6-dimethoxy-1-benzoselenophen-2-yl)-2-methyl-4-oxobutanoic acid
SMILESCOc1cc2cc(C(=O)C[C@H](C)C(=O)O)[se]c2cc1OC
InChIInChI=1S/C15H16O5Se/c1-8(15(17)18)4-10(16)14-6-9-5-11(19-2)12(20-3)7-13(9)21-14/h5-8H,4H2,1-3H3,(H,17,18)/t8-/m0/s1
InChIKeyIZWDQUHPJLZFKJ-QMMMGPOBSA-N
XLogP2.21
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.25
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[5-[3-[[2-(3-carboxypentanoyl)-6-methoxy-1-benzoselenophen-5-yl]oxy]propoxy]-6-methoxy-1-benzoselenophen-2-yl]-2-ethyl-4-oxobutanoic acid
CID 175904472
4-(4,5-dimethoxy-2-methylphenyl)-2-methyl-4-oxobutanoic acid
CID 116918432
4-[5-[3-[[2-(4-amino-4-oxobutanoyl)-6-methoxy-1-benzoselenophen-5-yl]oxy]propoxy]-6-methoxy-1-benzoselenophen-2-yl]-4-oxobutanamide
CID 175904366
4-(4-methoxy-3,5-dimethylphenyl)-2-methyl-4-oxobutanoic acid
CID 116918457
4-(6-bromo-5-methoxy-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoic acid
CID 139531795
4-[5-[3-[[2-(3-carboxypropanoyl)-6-methoxy-1-benzoselenophen-5-yl]oxy]propylamino]-6-methoxy-1-benzoselenophen-2-yl]-4-oxobutanoic acid
CID 175463375
(2S)-4-(5-methoxy-6-methylsulfanyl-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoic acid
CID 134391994
(2S)-4-[6-methoxy-5-[2-[[6-methoxy-2-[(3S)-3-methyl-4-oxopentanoyl]-1-benzothiophen-5-yl]oxy]ethoxy]-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid
CID 158569982
4-[5-(3-hydroxypropoxy)-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid
CID 139531531
(2S)-4-(5-methoxy-6-methylsulfanyl-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoic acid;sulfane
CID 159895863
(2S)-4-[5-[2-[[2-[(3S)-3-carboxybutanoyl]-6-methoxy-1-benzothiophen-5-yl]oxy]ethyl]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid
CID 139531881
sodium;(2S)-4-(6-ethyl-5-methoxy-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoic acid;methyl (2S)-4-(6-ethyl-5-methoxy-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoate;sulfane;hydroxide
CID 161001218

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(5,6-dimethoxy-1-benzoselenophen-2-yl)-2-methyl-4-oxobutanoic acid?
The IUPAC name of (2S)-4-(5,6-dimethoxy-1-benzoselenophen-2-yl)-2-methyl-4-oxobutanoic acid (CID 170776979) is (2S)-4-(5,6-dimethoxy-1-benzoselenophen-2-yl)-2-methyl-4-oxobutanoic acid.
What is the SMILES notation for (2S)-4-(5,6-dimethoxy-1-benzoselenophen-2-yl)-2-methyl-4-oxobutanoic acid?
The canonical SMILES for (2S)-4-(5,6-dimethoxy-1-benzoselenophen-2-yl)-2-methyl-4-oxobutanoic acid is COc1cc2cc(C(=O)C[C@H](C)C(=O)O)[se]c2cc1OC.
What is the InChIKey of (2S)-4-(5,6-dimethoxy-1-benzoselenophen-2-yl)-2-methyl-4-oxobutanoic acid?
The InChIKey is IZWDQUHPJLZFKJ-QMMMGPOBSA-N. The full InChI is InChI=1S/C15H16O5Se/c1-8(15(17)18)4-10(16)14-6-9-5-11(19-2)12(20-3)7-13(9)21-14/h5-8H,4H2,1-3H3,(H,17,18)/t8-/m0/s1.
What are the key properties of (2S)-4-(5,6-dimethoxy-1-benzoselenophen-2-yl)-2-methyl-4-oxobutanoic acid?
(2S)-4-(5,6-dimethoxy-1-benzoselenophen-2-yl)-2-methyl-4-oxobutanoic acid has a molecular weight of 355.25 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(5,6-dimethoxy-1-benzoselenophen-2-yl)-2-methyl-4-oxobutanoic acid is sourced from PubChem (CID 170776979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).