2-[[5-(1,3-benzodioxol-5-yl)-2-methylpenta-2,4-dienoyl]amino]propanoic acid

C16H17NO5 — CID 173211065

IUPAC2-[[5-(1,3-benzodioxol-5-yl)-2-methylpenta-2,4-dienoyl]amino]propanoic acid
SMILESCC(=CC=Cc1ccc2c(c1)OCO2)C(=O)NC(C)C(=O)O
InChIInChI=1S/C16H17NO5/c1-10(15(18)17-11(2)16(19)20)4-3-5-12-6-7-13-14(8-12)22-9-21-13/h3-8,11H,9H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyHEUSTISQCPYAAU-UHFFFAOYSA-N
MW303.31 g/mol
LogP1.96
Rot. Bonds5

About 2-[[5-(1,3-benzodioxol-5-yl)-2-methylpenta-2,4-dienoyl]amino]propanoic acid

2-[[5-(1,3-benzodioxol-5-yl)-2-methylpenta-2,4-dienoyl]amino]propanoic acid (PubChem CID 173211065) has the molecular formula C16H17NO5 and a molecular weight of 303.31 g/mol. Its IUPAC name is 2-[[5-(1,3-benzodioxol-5-yl)-2-methylpenta-2,4-dienoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[5-(1,3-benzodioxol-5-yl)-2-methylpenta-2,4-dienoyl]amino]propanoic acid
PubChem CID173211065
Molecular FormulaC16H17NO5
Molecular Weight303.31 g/mol
Exact Mass303.11
IUPAC Name2-[[5-(1,3-benzodioxol-5-yl)-2-methylpenta-2,4-dienoyl]amino]propanoic acid
SMILESCC(=CC=Cc1ccc2c(c1)OCO2)C(=O)NC(C)C(=O)O
InChIInChI=1S/C16H17NO5/c1-10(15(18)17-11(2)16(19)20)4-3-5-12-6-7-13-14(8-12)22-9-21-13/h3-8,11H,9H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyHEUSTISQCPYAAU-UHFFFAOYSA-N
XLogP1.96
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[(2Z,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoyl]amino]propanoic acid
CID 24832825
(2R)-2-[[(Z)-3-(1,3-benzodioxol-5-yl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]propanoic acid
CID 92650760
3-(1,3-benzodioxol-5-yl)-N-[(2S)-1-hydroxypropan-2-yl]prop-2-enamide
CID 79023666
(2E,4E,6E)-7-(1,3-benzodioxol-5-yl)hepta-2,4,6-trienoic acid
CID 13001439
(2S)-2-[[2-acetamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-3-methylbutanoic acid
CID 6999415
(2E,4E)-5-(1,3-benzodioxol-5-yl)-N-(1-hydroxybutan-2-yl)penta-2,4-dienamide
CID 45482114
5-(1,3-benzodioxol-5-yl)-N,N-dimethylpenta-2,4-dienamide
CID 3065846
(Z)-4-(1,3-benzodioxol-5-yl)but-3-en-2-one
CID 5385558
(E)-3-(1,3-benzodioxol-5-yl)prop-2-enal
CID 5374493
N-(1-amino-3-methylbutan-2-yl)-3-(1,3-benzodioxol-5-yl)prop-2-enamide
CID 77058207
(Z)-1-(1,3-benzodioxol-5-yl)-2-hydroxy-4-methylpent-1-en-3-one
CID 130434088
(E)-3-(1,3-benzodioxol-5-yl)-N-but-3-yn-2-ylprop-2-enamide
CID 114389707

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(1,3-benzodioxol-5-yl)-2-methylpenta-2,4-dienoyl]amino]propanoic acid?
The IUPAC name of 2-[[5-(1,3-benzodioxol-5-yl)-2-methylpenta-2,4-dienoyl]amino]propanoic acid (CID 173211065) is 2-[[5-(1,3-benzodioxol-5-yl)-2-methylpenta-2,4-dienoyl]amino]propanoic acid.
What is the SMILES notation for 2-[[5-(1,3-benzodioxol-5-yl)-2-methylpenta-2,4-dienoyl]amino]propanoic acid?
The canonical SMILES for 2-[[5-(1,3-benzodioxol-5-yl)-2-methylpenta-2,4-dienoyl]amino]propanoic acid is CC(=CC=Cc1ccc2c(c1)OCO2)C(=O)NC(C)C(=O)O.
What is the InChIKey of 2-[[5-(1,3-benzodioxol-5-yl)-2-methylpenta-2,4-dienoyl]amino]propanoic acid?
The InChIKey is HEUSTISQCPYAAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO5/c1-10(15(18)17-11(2)16(19)20)4-3-5-12-6-7-13-14(8-12)22-9-21-13/h3-8,11H,9H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 2-[[5-(1,3-benzodioxol-5-yl)-2-methylpenta-2,4-dienoyl]amino]propanoic acid?
2-[[5-(1,3-benzodioxol-5-yl)-2-methylpenta-2,4-dienoyl]amino]propanoic acid has a molecular weight of 303.31 g/mol, XLogP of 1.96, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(1,3-benzodioxol-5-yl)-2-methylpenta-2,4-dienoyl]amino]propanoic acid is sourced from PubChem (CID 173211065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).