5-(1,3-benzodioxol-5-yl)-5-hydroxy-4-(prop-2-enylamino)pentanoic acid

C15H19NO5 — CID 82348783

IUPAC5-(1,3-benzodioxol-5-yl)-5-hydroxy-4-(prop-2-enylamino)pentanoic acid
SMILESC=CCNC(CCC(=O)O)C(O)c1ccc2c(c1)OCO2
InChIInChI=1S/C15H19NO5/c1-2-7-16-11(4-6-14(17)18)15(19)10-3-5-12-13(8-10)21-9-20-12/h2-3,5,8,11,15-16,19H,1,4,6-7,9H2,(H,17,18)
InChIKeyAJNIYWQZRATAIA-UHFFFAOYSA-N
MW293.32 g/mol
LogP1.46
Rot. Bonds8

About 5-(1,3-benzodioxol-5-yl)-5-hydroxy-4-(prop-2-enylamino)pentanoic acid

5-(1,3-benzodioxol-5-yl)-5-hydroxy-4-(prop-2-enylamino)pentanoic acid (PubChem CID 82348783) has the molecular formula C15H19NO5 and a molecular weight of 293.32 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yl)-5-hydroxy-4-(prop-2-enylamino)pentanoic acid.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-yl)-5-hydroxy-4-(prop-2-enylamino)pentanoic acid
PubChem CID82348783
Molecular FormulaC15H19NO5
Molecular Weight293.32 g/mol
Exact Mass293.13
IUPAC Name5-(1,3-benzodioxol-5-yl)-5-hydroxy-4-(prop-2-enylamino)pentanoic acid
SMILESC=CCNC(CCC(=O)O)C(O)c1ccc2c(c1)OCO2
InChIInChI=1S/C15H19NO5/c1-2-7-16-11(4-6-14(17)18)15(19)10-3-5-12-13(8-10)21-9-20-12/h2-3,5,8,11,15-16,19H,1,4,6-7,9H2,(H,17,18)
InChIKeyAJNIYWQZRATAIA-UHFFFAOYSA-N
XLogP1.46
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(1,3-benzodioxol-5-yl)-5-hydroxy-4-(2-hydroxyethylamino)pentanoic acid
CID 82348779
4-(1,3-benzodioxol-5-yl)-4-hydroxy-3-(2-methylpropylamino)butanoic acid
CID 82348765
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(prop-2-enylamino)propan-1-ol
CID 82313568
4-(1,3-benzodioxol-5-yl)-3-(butylamino)-4-hydroxybutanoic acid
CID 82348766
3-[[1,3-benzodioxol-5-yl(carboxy)methyl]amino]propanoic acid
CID 84748420
(1R,2R)-1,2-bis(1,3-benzodioxol-5-yl)ethane-1,2-diol
CID 11185720
3-amino-4-(1,3-benzodioxol-5-yl)-4-hydroxybutanoic acid
CID 82348770
2-[1,3-benzodioxol-5-yl(hydroxy)methyl]butanoic acid
CID 62399238
5-amino-5-(1,3-benzodioxol-5-yl)pentanoic acid
CID 82367144
3-[1-(1,3-benzodioxol-5-yl)ethyl-propan-2-ylamino]propanoic acid
CID 65056673
N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]pent-4-enamide
CID 121132366
5-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-5-oxopentanoic acid
CID 39853266

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-yl)-5-hydroxy-4-(prop-2-enylamino)pentanoic acid?
The IUPAC name of 5-(1,3-benzodioxol-5-yl)-5-hydroxy-4-(prop-2-enylamino)pentanoic acid (CID 82348783) is 5-(1,3-benzodioxol-5-yl)-5-hydroxy-4-(prop-2-enylamino)pentanoic acid.
What is the SMILES notation for 5-(1,3-benzodioxol-5-yl)-5-hydroxy-4-(prop-2-enylamino)pentanoic acid?
The canonical SMILES for 5-(1,3-benzodioxol-5-yl)-5-hydroxy-4-(prop-2-enylamino)pentanoic acid is C=CCNC(CCC(=O)O)C(O)c1ccc2c(c1)OCO2.
What is the InChIKey of 5-(1,3-benzodioxol-5-yl)-5-hydroxy-4-(prop-2-enylamino)pentanoic acid?
The InChIKey is AJNIYWQZRATAIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO5/c1-2-7-16-11(4-6-14(17)18)15(19)10-3-5-12-13(8-10)21-9-20-12/h2-3,5,8,11,15-16,19H,1,4,6-7,9H2,(H,17,18).
What are the key properties of 5-(1,3-benzodioxol-5-yl)-5-hydroxy-4-(prop-2-enylamino)pentanoic acid?
5-(1,3-benzodioxol-5-yl)-5-hydroxy-4-(prop-2-enylamino)pentanoic acid has a molecular weight of 293.32 g/mol, XLogP of 1.46, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-yl)-5-hydroxy-4-(prop-2-enylamino)pentanoic acid is sourced from PubChem (CID 82348783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).