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

C16H14BrNO6 — CID 155519641

IUPAC(2R)-2-[[(Z)-4-(5-bromo-3-methyl-1-benzofuran-2-yl)-2-hydroxy-4-oxobut-2-enoyl]amino]propanoic acid
SMILESCc1c(C(=O)/C=C(\O)C(=O)N[C@H](C)C(=O)O)oc2ccc(Br)cc12
InChIInChI=1S/C16H14BrNO6/c1-7-10-5-9(17)3-4-13(10)24-14(7)11(19)6-12(20)15(21)18-8(2)16(22)23/h3-6,8,20H,1-2H3,(H,18,21)(H,22,23)/b12-6-/t8-/m1/s1
InChIKeyBCTOCJPAUOSRNZ-VNUQYUTRSA-N
MW396.19 g/mol
LogP2.72
Rot. Bonds5

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

(2R)-2-[[(Z)-4-(5-bromo-3-methyl-1-benzofuran-2-yl)-2-hydroxy-4-oxobut-2-enoyl]amino]propanoic acid (PubChem CID 155519641) has the molecular formula C16H14BrNO6 and a molecular weight of 396.19 g/mol. Its IUPAC name is (2R)-2-[[(Z)-4-(5-bromo-3-methyl-1-benzofuran-2-yl)-2-hydroxy-4-oxobut-2-enoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(Z)-4-(5-bromo-3-methyl-1-benzofuran-2-yl)-2-hydroxy-4-oxobut-2-enoyl]amino]propanoic acid
PubChem CID155519641
Molecular FormulaC16H14BrNO6
Molecular Weight396.19 g/mol
Exact Mass395.00
IUPAC Name(2R)-2-[[(Z)-4-(5-bromo-3-methyl-1-benzofuran-2-yl)-2-hydroxy-4-oxobut-2-enoyl]amino]propanoic acid
SMILESCc1c(C(=O)/C=C(\O)C(=O)N[C@H](C)C(=O)O)oc2ccc(Br)cc12
InChIInChI=1S/C16H14BrNO6/c1-7-10-5-9(17)3-4-13(10)24-14(7)11(19)6-12(20)15(21)18-8(2)16(22)23/h3-6,8,20H,1-2H3,(H,18,21)(H,22,23)/b12-6-/t8-/m1/s1
InChIKeyBCTOCJPAUOSRNZ-VNUQYUTRSA-N
XLogP2.72
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.19
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2R)-2-[[(Z)-4-(5-bromo-3-methyl-1-benzofuran-2-yl)-2-hydroxy-4-oxobut-2-enoyl]amino]propanoic acid 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 (2R)-2-[[(Z)-4-(5-bromo-3-methyl-1-benzofuran-2-yl)-2-hydroxy-4-oxobut-2-enoyl]amino]propanoic acid?
The IUPAC name of (2R)-2-[[(Z)-4-(5-bromo-3-methyl-1-benzofuran-2-yl)-2-hydroxy-4-oxobut-2-enoyl]amino]propanoic acid (CID 155519641) is (2R)-2-[[(Z)-4-(5-bromo-3-methyl-1-benzofuran-2-yl)-2-hydroxy-4-oxobut-2-enoyl]amino]propanoic acid.
What is the SMILES notation for (2R)-2-[[(Z)-4-(5-bromo-3-methyl-1-benzofuran-2-yl)-2-hydroxy-4-oxobut-2-enoyl]amino]propanoic acid?
The canonical SMILES for (2R)-2-[[(Z)-4-(5-bromo-3-methyl-1-benzofuran-2-yl)-2-hydroxy-4-oxobut-2-enoyl]amino]propanoic acid is Cc1c(C(=O)/C=C(\O)C(=O)N[C@H](C)C(=O)O)oc2ccc(Br)cc12.
What is the InChIKey of (2R)-2-[[(Z)-4-(5-bromo-3-methyl-1-benzofuran-2-yl)-2-hydroxy-4-oxobut-2-enoyl]amino]propanoic acid?
The InChIKey is BCTOCJPAUOSRNZ-VNUQYUTRSA-N. The full InChI is InChI=1S/C16H14BrNO6/c1-7-10-5-9(17)3-4-13(10)24-14(7)11(19)6-12(20)15(21)18-8(2)16(22)23/h3-6,8,20H,1-2H3,(H,18,21)(H,22,23)/b12-6-/t8-/m1/s1.
What are the key properties of (2R)-2-[[(Z)-4-(5-bromo-3-methyl-1-benzofuran-2-yl)-2-hydroxy-4-oxobut-2-enoyl]amino]propanoic acid?
(2R)-2-[[(Z)-4-(5-bromo-3-methyl-1-benzofuran-2-yl)-2-hydroxy-4-oxobut-2-enoyl]amino]propanoic acid has a molecular weight of 396.19 g/mol, XLogP of 2.72, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(Z)-4-(5-bromo-3-methyl-1-benzofuran-2-yl)-2-hydroxy-4-oxobut-2-enoyl]amino]propanoic acid is sourced from PubChem (CID 155519641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).