(E)-2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]hex-4-enoic acid

C15H17NO5 — CID 120692428

IUPAC(E)-2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]hex-4-enoic acid
SMILESC/C=C/CC(NC(=O)Cc1ccc2c(c1)OCO2)C(=O)O
InChIInChI=1S/C15H17NO5/c1-2-3-4-11(15(18)19)16-14(17)8-10-5-6-12-13(7-10)21-9-20-12/h2-3,5-7,11H,4,8-9H2,1H3,(H,16,17)(H,18,19)/b3-2+
InChIKeyXGLJXDMIVYIZAG-NSCUHMNNSA-N
MW291.30 g/mol
LogP1.49
Rot. Bonds6

About (E)-2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]hex-4-enoic acid

(E)-2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]hex-4-enoic acid (PubChem CID 120692428) has the molecular formula C15H17NO5 and a molecular weight of 291.30 g/mol. Its IUPAC name is (E)-2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]hex-4-enoic acid.

Molecular Properties

Compound Name(E)-2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]hex-4-enoic acid
PubChem CID120692428
Molecular FormulaC15H17NO5
Molecular Weight291.30 g/mol
Exact Mass291.11
IUPAC Name(E)-2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]hex-4-enoic acid
SMILESC/C=C/CC(NC(=O)Cc1ccc2c(c1)OCO2)C(=O)O
InChIInChI=1S/C15H17NO5/c1-2-3-4-11(15(18)19)16-14(17)8-10-5-6-12-13(7-10)21-9-20-12/h2-3,5-7,11H,4,8-9H2,1H3,(H,16,17)(H,18,19)/b3-2+
InChIKeyXGLJXDMIVYIZAG-NSCUHMNNSA-N
XLogP1.49
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-(1,3-benzodioxole-5-carbonylamino)hex-4-enoic acid
CID 120693687
(E)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)hex-4-enoic acid
CID 120693428
2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-3-methylbutanoic acid
CID 119348408
(2R)-2-acetamido-3-(1,3-benzodioxol-5-ylmethylsulfanyl)propanoic acid
CID 107774453
3-(1,3-benzodioxol-5-yl)-2-methylpropanoic acid
CID 19614615
(E)-2-[[2-(2-fluorophenyl)acetyl]amino]hex-4-enoic acid
CID 120693171
2-(1,3-benzodioxol-5-ylmethylcarbamoylamino)butanoic acid
CID 62905415
2-(1,3-benzodioxol-5-yl)-N',N'-dimethylacetohydrazide
CID 116847425
2-(1,3-benzodioxol-5-yl)acetic acid;hydrochloride
CID 67706541
2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]acetic acid
CID 82291803
N-[1-(4-acetylphenyl)ethyl]-2-(1,3-benzodioxol-5-yl)acetamide
CID 123563613
2-(1,3-benzodioxol-5-yl)-N-(methylcarbamoyl)acetamide
CID 11770451

Frequently Asked Questions

What is the IUPAC name of (E)-2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]hex-4-enoic acid?
The IUPAC name of (E)-2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]hex-4-enoic acid (CID 120692428) is (E)-2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]hex-4-enoic acid.
What is the SMILES notation for (E)-2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]hex-4-enoic acid?
The canonical SMILES for (E)-2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]hex-4-enoic acid is C/C=C/CC(NC(=O)Cc1ccc2c(c1)OCO2)C(=O)O.
What is the InChIKey of (E)-2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]hex-4-enoic acid?
The InChIKey is XGLJXDMIVYIZAG-NSCUHMNNSA-N. The full InChI is InChI=1S/C15H17NO5/c1-2-3-4-11(15(18)19)16-14(17)8-10-5-6-12-13(7-10)21-9-20-12/h2-3,5-7,11H,4,8-9H2,1H3,(H,16,17)(H,18,19)/b3-2+.
What are the key properties of (E)-2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]hex-4-enoic acid?
(E)-2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]hex-4-enoic acid has a molecular weight of 291.30 g/mol, XLogP of 1.49, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]hex-4-enoic acid is sourced from PubChem (CID 120692428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).