methyl (2R)-2-[[(Z)-4-(5-bromo-3-methyl-1-benzofuran-2-yl)-2-hydroxy-4-oxobut-2-enoyl]amino]propanoate

C17H16BrNO6 — CID 155531626

IUPACmethyl (2R)-2-[[(Z)-4-(5-bromo-3-methyl-1-benzofuran-2-yl)-2-hydroxy-4-oxobut-2-enoyl]amino]propanoate
SMILESCOC(=O)[C@@H](C)NC(=O)/C(O)=C/C(=O)c1oc2ccc(Br)cc2c1C
InChIInChI=1S/C17H16BrNO6/c1-8-11-6-10(18)4-5-14(11)25-15(8)12(20)7-13(21)16(22)19-9(2)17(23)24-3/h4-7,9,21H,1-3H3,(H,19,22)/b13-7-/t9-/m1/s1
InChIKeyAXUPTWPUOIHLIA-VAENJDROSA-N
MW410.22 g/mol
LogP2.81
Rot. Bonds5

About methyl (2R)-2-[[(Z)-4-(5-bromo-3-methyl-1-benzofuran-2-yl)-2-hydroxy-4-oxobut-2-enoyl]amino]propanoate

methyl (2R)-2-[[(Z)-4-(5-bromo-3-methyl-1-benzofuran-2-yl)-2-hydroxy-4-oxobut-2-enoyl]amino]propanoate (PubChem CID 155531626) has the molecular formula C17H16BrNO6 and a molecular weight of 410.22 g/mol. Its IUPAC name is methyl (2R)-2-[[(Z)-4-(5-bromo-3-methyl-1-benzofuran-2-yl)-2-hydroxy-4-oxobut-2-enoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[[(Z)-4-(5-bromo-3-methyl-1-benzofuran-2-yl)-2-hydroxy-4-oxobut-2-enoyl]amino]propanoate
PubChem CID155531626
Molecular FormulaC17H16BrNO6
Molecular Weight410.22 g/mol
Exact Mass409.02
IUPAC Namemethyl (2R)-2-[[(Z)-4-(5-bromo-3-methyl-1-benzofuran-2-yl)-2-hydroxy-4-oxobut-2-enoyl]amino]propanoate
SMILESCOC(=O)[C@@H](C)NC(=O)/C(O)=C/C(=O)c1oc2ccc(Br)cc2c1C
InChIInChI=1S/C17H16BrNO6/c1-8-11-6-10(18)4-5-14(11)25-15(8)12(20)7-13(21)16(22)19-9(2)17(23)24-3/h4-7,9,21H,1-3H3,(H,19,22)/b13-7-/t9-/m1/s1
InChIKeyAXUPTWPUOIHLIA-VAENJDROSA-N
XLogP2.81
TPSA105.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.22
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (2R)-2-[[(Z)-4-(5-bromo-3-methyl-1-benzofuran-2-yl)-2-hydroxy-4-oxobut-2-enoyl]amino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[(Z)-4-(5-bromo-3-methyl-1-benzofuran-2-yl)-2-hydroxy-4-oxobut-2-enoyl]amino]propanoate?
The IUPAC name of methyl (2R)-2-[[(Z)-4-(5-bromo-3-methyl-1-benzofuran-2-yl)-2-hydroxy-4-oxobut-2-enoyl]amino]propanoate (CID 155531626) is methyl (2R)-2-[[(Z)-4-(5-bromo-3-methyl-1-benzofuran-2-yl)-2-hydroxy-4-oxobut-2-enoyl]amino]propanoate.
What is the SMILES notation for methyl (2R)-2-[[(Z)-4-(5-bromo-3-methyl-1-benzofuran-2-yl)-2-hydroxy-4-oxobut-2-enoyl]amino]propanoate?
The canonical SMILES for methyl (2R)-2-[[(Z)-4-(5-bromo-3-methyl-1-benzofuran-2-yl)-2-hydroxy-4-oxobut-2-enoyl]amino]propanoate is COC(=O)[C@@H](C)NC(=O)/C(O)=C/C(=O)c1oc2ccc(Br)cc2c1C.
What is the InChIKey of methyl (2R)-2-[[(Z)-4-(5-bromo-3-methyl-1-benzofuran-2-yl)-2-hydroxy-4-oxobut-2-enoyl]amino]propanoate?
The InChIKey is AXUPTWPUOIHLIA-VAENJDROSA-N. The full InChI is InChI=1S/C17H16BrNO6/c1-8-11-6-10(18)4-5-14(11)25-15(8)12(20)7-13(21)16(22)19-9(2)17(23)24-3/h4-7,9,21H,1-3H3,(H,19,22)/b13-7-/t9-/m1/s1.
What are the key properties of methyl (2R)-2-[[(Z)-4-(5-bromo-3-methyl-1-benzofuran-2-yl)-2-hydroxy-4-oxobut-2-enoyl]amino]propanoate?
methyl (2R)-2-[[(Z)-4-(5-bromo-3-methyl-1-benzofuran-2-yl)-2-hydroxy-4-oxobut-2-enoyl]amino]propanoate has a molecular weight of 410.22 g/mol, XLogP of 2.81, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[(Z)-4-(5-bromo-3-methyl-1-benzofuran-2-yl)-2-hydroxy-4-oxobut-2-enoyl]amino]propanoate is sourced from PubChem (CID 155531626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).