4-(1,3-benzodioxol-5-yl)-4-hydroxy-3-(2-methylpropylamino)butanoic acid

C15H21NO5 — CID 82348765

IUPAC4-(1,3-benzodioxol-5-yl)-4-hydroxy-3-(2-methylpropylamino)butanoic acid
SMILESCC(C)CNC(CC(=O)O)C(O)c1ccc2c(c1)OCO2
InChIInChI=1S/C15H21NO5/c1-9(2)7-16-11(6-14(17)18)15(19)10-3-4-12-13(5-10)21-8-20-12/h3-5,9,11,15-16,19H,6-8H2,1-2H3,(H,17,18)
InChIKeyZEEGHMIXSVDSKF-UHFFFAOYSA-N
MW295.34 g/mol
LogP1.54
Rot. Bonds7

About 4-(1,3-benzodioxol-5-yl)-4-hydroxy-3-(2-methylpropylamino)butanoic acid

4-(1,3-benzodioxol-5-yl)-4-hydroxy-3-(2-methylpropylamino)butanoic acid (PubChem CID 82348765) has the molecular formula C15H21NO5 and a molecular weight of 295.34 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-4-hydroxy-3-(2-methylpropylamino)butanoic acid.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-4-hydroxy-3-(2-methylpropylamino)butanoic acid
PubChem CID82348765
Molecular FormulaC15H21NO5
Molecular Weight295.34 g/mol
Exact Mass295.14
IUPAC Name4-(1,3-benzodioxol-5-yl)-4-hydroxy-3-(2-methylpropylamino)butanoic acid
SMILESCC(C)CNC(CC(=O)O)C(O)c1ccc2c(c1)OCO2
InChIInChI=1S/C15H21NO5/c1-9(2)7-16-11(6-14(17)18)15(19)10-3-4-12-13(5-10)21-8-20-12/h3-5,9,11,15-16,19H,6-8H2,1-2H3,(H,17,18)
InChIKeyZEEGHMIXSVDSKF-UHFFFAOYSA-N
XLogP1.54
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-(1,3-benzodioxol-5-yl)-4-hydroxy-3-(2-methylpropylamino)butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(1,3-benzodioxol-5-yl)-3-(butylamino)-4-hydroxybutanoic acid
CID 82348766
3-amino-4-(1,3-benzodioxol-5-yl)-4-hydroxybutanoic acid
CID 82348770
3-(1,3-benzodioxol-5-yl)butanoic acid
CID 43211318
3-(1,3-benzodioxol-5-yl)-3-(dimethylamino)propanoic acid
CID 64528353
(3S)-3-(1,3-benzodioxol-5-yl)-6-methylheptanoic acid
CID 7096848
5-(1,3-benzodioxol-5-yl)-5-hydroxy-4-(2-hydroxyethylamino)pentanoic acid
CID 82348779
4-(1,3-benzodioxol-5-yl)-3-(2-hydroxypropylamino)-4-oxobutanoic acid
CID 82322629
(2S)-2-amino-N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-methylbutanamide
CID 61178173
(1S,2R)-2-amino-1-(1,3-benzodioxol-5-yl)propan-1-ol
CID 93258024
5-(1,3-benzodioxol-5-yl)-5-hydroxy-4-(prop-2-enylamino)pentanoic acid
CID 82348783
(2S,3R)-2-amino-3-(1,3-benzodioxol-5-yl)-3-hydroxypropanoic acid
CID 12792641
(1R,2R)-1,2-bis(1,3-benzodioxol-5-yl)ethane-1,2-diol
CID 11185720

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-4-hydroxy-3-(2-methylpropylamino)butanoic acid?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-4-hydroxy-3-(2-methylpropylamino)butanoic acid (CID 82348765) is 4-(1,3-benzodioxol-5-yl)-4-hydroxy-3-(2-methylpropylamino)butanoic acid.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-4-hydroxy-3-(2-methylpropylamino)butanoic acid?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-4-hydroxy-3-(2-methylpropylamino)butanoic acid is CC(C)CNC(CC(=O)O)C(O)c1ccc2c(c1)OCO2.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-4-hydroxy-3-(2-methylpropylamino)butanoic acid?
The InChIKey is ZEEGHMIXSVDSKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO5/c1-9(2)7-16-11(6-14(17)18)15(19)10-3-4-12-13(5-10)21-8-20-12/h3-5,9,11,15-16,19H,6-8H2,1-2H3,(H,17,18).
What are the key properties of 4-(1,3-benzodioxol-5-yl)-4-hydroxy-3-(2-methylpropylamino)butanoic acid?
4-(1,3-benzodioxol-5-yl)-4-hydroxy-3-(2-methylpropylamino)butanoic acid has a molecular weight of 295.34 g/mol, XLogP of 1.54, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yl)-4-hydroxy-3-(2-methylpropylamino)butanoic acid is sourced from PubChem (CID 82348765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).