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

C14H19NO6 — CID 82348779

IUPAC5-(1,3-benzodioxol-5-yl)-5-hydroxy-4-(2-hydroxyethylamino)pentanoic acid
SMILESO=C(O)CCC(NCCO)C(O)c1ccc2c(c1)OCO2
InChIInChI=1S/C14H19NO6/c16-6-5-15-10(2-4-13(17)18)14(19)9-1-3-11-12(7-9)21-8-20-11/h1,3,7,10,14-16,19H,2,4-6,8H2,(H,17,18)
InChIKeyQODWNZOMBMANSM-UHFFFAOYSA-N
MW297.31 g/mol
LogP0.26
Rot. Bonds8

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

5-(1,3-benzodioxol-5-yl)-5-hydroxy-4-(2-hydroxyethylamino)pentanoic acid (PubChem CID 82348779) has the molecular formula C14H19NO6 and a molecular weight of 297.31 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yl)-5-hydroxy-4-(2-hydroxyethylamino)pentanoic acid.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-yl)-5-hydroxy-4-(2-hydroxyethylamino)pentanoic acid
PubChem CID82348779
Molecular FormulaC14H19NO6
Molecular Weight297.31 g/mol
Exact Mass297.12
IUPAC Name5-(1,3-benzodioxol-5-yl)-5-hydroxy-4-(2-hydroxyethylamino)pentanoic acid
SMILESO=C(O)CCC(NCCO)C(O)c1ccc2c(c1)OCO2
InChIInChI=1S/C14H19NO6/c16-6-5-15-10(2-4-13(17)18)14(19)9-1-3-11-12(7-9)21-8-20-11/h1,3,7,10,14-16,19H,2,4-6,8H2,(H,17,18)
InChIKeyQODWNZOMBMANSM-UHFFFAOYSA-N
XLogP0.26
TPSA108.25 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 50.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

5-(1,3-benzodioxol-5-yl)-5-hydroxy-4-(prop-2-enylamino)pentanoic acid
CID 82348783
5-(2,3-dihydro-1H-inden-5-yl)-5-hydroxy-4-(2-hydroxyethylamino)pentanoic acid
CID 82348874
4-(1,3-benzodioxol-5-yl)-3-(butylamino)-4-hydroxybutanoic acid
CID 82348766
4-(1,3-benzodioxol-5-yl)-4-hydroxy-3-(2-methylpropylamino)butanoic acid
CID 82348765
3-[[1,3-benzodioxol-5-yl(carboxy)methyl]amino]propanoic acid
CID 84748420
2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]ethanol
CID 29083160
(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
5-amino-5-(1,3-benzodioxol-5-yl)pentanoic acid
CID 82367144
(2S,3R)-2-amino-3-(1,3-benzodioxol-5-yl)-3-hydroxypropanoic acid
CID 12792641
2-[1,3-benzodioxol-5-yl(hydroxy)methyl]butanoic acid
CID 62399238
3-[1-(1,3-benzodioxol-5-yl)ethyl-propan-2-ylamino]propanoic acid
CID 65056673

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-yl)-5-hydroxy-4-(2-hydroxyethylamino)pentanoic acid?
The IUPAC name of 5-(1,3-benzodioxol-5-yl)-5-hydroxy-4-(2-hydroxyethylamino)pentanoic acid (CID 82348779) is 5-(1,3-benzodioxol-5-yl)-5-hydroxy-4-(2-hydroxyethylamino)pentanoic acid.
What is the SMILES notation for 5-(1,3-benzodioxol-5-yl)-5-hydroxy-4-(2-hydroxyethylamino)pentanoic acid?
The canonical SMILES for 5-(1,3-benzodioxol-5-yl)-5-hydroxy-4-(2-hydroxyethylamino)pentanoic acid is O=C(O)CCC(NCCO)C(O)c1ccc2c(c1)OCO2.
What is the InChIKey of 5-(1,3-benzodioxol-5-yl)-5-hydroxy-4-(2-hydroxyethylamino)pentanoic acid?
The InChIKey is QODWNZOMBMANSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO6/c16-6-5-15-10(2-4-13(17)18)14(19)9-1-3-11-12(7-9)21-8-20-11/h1,3,7,10,14-16,19H,2,4-6,8H2,(H,17,18).
What are the key properties of 5-(1,3-benzodioxol-5-yl)-5-hydroxy-4-(2-hydroxyethylamino)pentanoic acid?
5-(1,3-benzodioxol-5-yl)-5-hydroxy-4-(2-hydroxyethylamino)pentanoic acid has a molecular weight of 297.31 g/mol, XLogP of 0.26, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-yl)-5-hydroxy-4-(2-hydroxyethylamino)pentanoic acid is sourced from PubChem (CID 82348779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).