(2S)-2-[[(2Z,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoyl]amino]propanoic acid

C15H15NO5 — CID 24832825

IUPAC(2S)-2-[[(2Z,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoyl]amino]propanoic acid
SMILESC[C@H](NC(=O)/C=C\C=C\c1ccc2c(c1)OCO2)C(=O)O
InChIInChI=1S/C15H15NO5/c1-10(15(18)19)16-14(17)5-3-2-4-11-6-7-12-13(8-11)21-9-20-12/h2-8,10H,9H2,1H3,(H,16,17)(H,18,19)/b4-2+,5-3-/t10-/m0/s1
InChIKeyHZTAUZSFIXBDDW-AKTXEKDUSA-N
MW289.29 g/mol
LogP1.57
Rot. Bonds5

About (2S)-2-[[(2Z,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoyl]amino]propanoic acid

(2S)-2-[[(2Z,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoyl]amino]propanoic acid (PubChem CID 24832825) has the molecular formula C15H15NO5 and a molecular weight of 289.29 g/mol. Its IUPAC name is (2S)-2-[[(2Z,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2Z,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoyl]amino]propanoic acid
PubChem CID24832825
Molecular FormulaC15H15NO5
Molecular Weight289.29 g/mol
Exact Mass289.10
IUPAC Name(2S)-2-[[(2Z,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoyl]amino]propanoic acid
SMILESC[C@H](NC(=O)/C=C\C=C\c1ccc2c(c1)OCO2)C(=O)O
InChIInChI=1S/C15H15NO5/c1-10(15(18)19)16-14(17)5-3-2-4-11-6-7-12-13(8-11)21-9-20-12/h2-8,10H,9H2,1H3,(H,16,17)(H,18,19)/b4-2+,5-3-/t10-/m0/s1
InChIKeyHZTAUZSFIXBDDW-AKTXEKDUSA-N
XLogP1.57
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 51.57
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

(2E,4E)-5-(1,3-benzodioxol-5-yl)-N-(1-hydroxybutan-2-yl)penta-2,4-dienamide
CID 45482114
2-[[5-(1,3-benzodioxol-5-yl)-2-methylpenta-2,4-dienoyl]amino]propanoic acid
CID 173211065
3-(1,3-benzodioxol-5-yl)-N-[(2S)-1-hydroxypropan-2-yl]prop-2-enamide
CID 79023666
(2E,4E)-5-(1,3-benzodioxol-5-yl)-N-(2-hydroxyethyl)penta-2,4-dienamide
CID 87135324
(2E,4E,6E)-7-(1,3-benzodioxol-5-yl)hepta-2,4,6-trienoic acid
CID 13001439
(2R)-2-[[(2S)-2-[[(2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 170252533
5-(1,3-benzodioxol-5-yl)-N,N-dimethylpenta-2,4-dienamide
CID 3065846
5-(1,3-benzodioxol-5-yl)-N-piperidin-1-ylpenta-2,4-dienamide
CID 87362285
5-(1,3-benzodioxol-5-yl)penta-2,4-dienoyl chloride
CID 71404419
(E)-3-(1,3-benzodioxol-5-yl)-N-but-3-yn-2-ylprop-2-enamide
CID 114389707
(2E,4E)-5-(1,3-benzodioxol-5-yl)-N-(4-methylsulfanylphenyl)penta-2,4-dienamide
CID 53302610
5-(1,3-benzodioxol-5-yl)-N,N-diethylpenta-2,4-dienamide
CID 3054389

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2Z,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[(2Z,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoyl]amino]propanoic acid (CID 24832825) is (2S)-2-[[(2Z,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[(2Z,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[(2Z,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoyl]amino]propanoic acid is C[C@H](NC(=O)/C=C\C=C\c1ccc2c(c1)OCO2)C(=O)O.
What is the InChIKey of (2S)-2-[[(2Z,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoyl]amino]propanoic acid?
The InChIKey is HZTAUZSFIXBDDW-AKTXEKDUSA-N. The full InChI is InChI=1S/C15H15NO5/c1-10(15(18)19)16-14(17)5-3-2-4-11-6-7-12-13(8-11)21-9-20-12/h2-8,10H,9H2,1H3,(H,16,17)(H,18,19)/b4-2+,5-3-/t10-/m0/s1.
What are the key properties of (2S)-2-[[(2Z,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoyl]amino]propanoic acid?
(2S)-2-[[(2Z,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoyl]amino]propanoic acid has a molecular weight of 289.29 g/mol, XLogP of 1.57, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2Z,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoyl]amino]propanoic acid is sourced from PubChem (CID 24832825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).