(E)-2-[2-(1-benzofuran-2-yl)propanoylamino]hex-4-enoic acid

C17H19NO4 — CID 120693745

IUPAC(E)-2-[2-(1-benzofuran-2-yl)propanoylamino]hex-4-enoic acid
SMILESC/C=C/CC(NC(=O)C(C)c1cc2ccccc2o1)C(=O)O
InChIInChI=1S/C17H19NO4/c1-3-4-8-13(17(20)21)18-16(19)11(2)15-10-12-7-5-6-9-14(12)22-15/h3-7,9-11,13H,8H2,1-2H3,(H,18,19)(H,20,21)/b4-3+
InChIKeyPVMTYCIVHPXMNI-ONEGZZNKSA-N
MW301.34 g/mol
LogP3.07
Rot. Bonds6

About (E)-2-[2-(1-benzofuran-2-yl)propanoylamino]hex-4-enoic acid

(E)-2-[2-(1-benzofuran-2-yl)propanoylamino]hex-4-enoic acid (PubChem CID 120693745) has the molecular formula C17H19NO4 and a molecular weight of 301.34 g/mol. Its IUPAC name is (E)-2-[2-(1-benzofuran-2-yl)propanoylamino]hex-4-enoic acid.

Molecular Properties

Compound Name(E)-2-[2-(1-benzofuran-2-yl)propanoylamino]hex-4-enoic acid
PubChem CID120693745
Molecular FormulaC17H19NO4
Molecular Weight301.34 g/mol
Exact Mass301.13
IUPAC Name(E)-2-[2-(1-benzofuran-2-yl)propanoylamino]hex-4-enoic acid
SMILESC/C=C/CC(NC(=O)C(C)c1cc2ccccc2o1)C(=O)O
InChIInChI=1S/C17H19NO4/c1-3-4-8-13(17(20)21)18-16(19)11(2)15-10-12-7-5-6-9-14(12)22-15/h3-7,9-11,13H,8H2,1-2H3,(H,18,19)(H,20,21)/b4-3+
InChIKeyPVMTYCIVHPXMNI-ONEGZZNKSA-N
XLogP3.07
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(1-amino-4-methylpentan-2-yl)-2-(1-benzofuran-2-yl)propanamide
CID 119587111
(E)-2-[2-(3-methoxyphenyl)propanoylamino]hex-4-enoic acid
CID 120692826
(E)-2-[[2-[(2-naphthalen-1-ylacetyl)amino]acetyl]amino]hex-4-enoic acid
CID 120692896
(E)-2-[[2-(2-fluorophenyl)acetyl]amino]hex-4-enoic acid
CID 120693171
(E)-2-[2-(5-chlorothiophen-2-yl)propanoylamino]hex-4-enoic acid
CID 120693743
N-[1-(1-benzofuran-2-yl)ethyl]pentanamide
CID 78811344
3-amino-4-[1-(1-benzofuran-2-yl)ethylamino]-4-oxobutanoic acid
CID 64894336
(E)-2-[[2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]amino]hex-4-enoic acid
CID 120694188
5-[[2-(1-benzofuran-2-yl)propanoylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 75472197
(2R)-2-[[(2S)-2-[(2-oxochromene-3-carbonyl)amino]propanoyl]amino]-3-phenylpropanoic acid
CID 26794618
N-(4-aminocyclohexyl)-2-(1-benzofuran-2-yl)propanamide
CID 119476753
3-[[(1R)-1-(1-benzofuran-2-yl)ethyl]carbamoyl-methylamino]-2-methylpropanoic acid
CID 122011198

Frequently Asked Questions

What is the IUPAC name of (E)-2-[2-(1-benzofuran-2-yl)propanoylamino]hex-4-enoic acid?
The IUPAC name of (E)-2-[2-(1-benzofuran-2-yl)propanoylamino]hex-4-enoic acid (CID 120693745) is (E)-2-[2-(1-benzofuran-2-yl)propanoylamino]hex-4-enoic acid.
What is the SMILES notation for (E)-2-[2-(1-benzofuran-2-yl)propanoylamino]hex-4-enoic acid?
The canonical SMILES for (E)-2-[2-(1-benzofuran-2-yl)propanoylamino]hex-4-enoic acid is C/C=C/CC(NC(=O)C(C)c1cc2ccccc2o1)C(=O)O.
What is the InChIKey of (E)-2-[2-(1-benzofuran-2-yl)propanoylamino]hex-4-enoic acid?
The InChIKey is PVMTYCIVHPXMNI-ONEGZZNKSA-N. The full InChI is InChI=1S/C17H19NO4/c1-3-4-8-13(17(20)21)18-16(19)11(2)15-10-12-7-5-6-9-14(12)22-15/h3-7,9-11,13H,8H2,1-2H3,(H,18,19)(H,20,21)/b4-3+.
What are the key properties of (E)-2-[2-(1-benzofuran-2-yl)propanoylamino]hex-4-enoic acid?
(E)-2-[2-(1-benzofuran-2-yl)propanoylamino]hex-4-enoic acid has a molecular weight of 301.34 g/mol, XLogP of 3.07, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[2-(1-benzofuran-2-yl)propanoylamino]hex-4-enoic acid is sourced from PubChem (CID 120693745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).