4-(1,3-benzodioxol-5-yl)-3-(butylamino)-4-hydroxybutanoic acid

C15H21NO5 — CID 82348766

IUPAC4-(1,3-benzodioxol-5-yl)-3-(butylamino)-4-hydroxybutanoic acid
SMILESCCCCNC(CC(=O)O)C(O)c1ccc2c(c1)OCO2
InChIInChI=1S/C15H21NO5/c1-2-3-6-16-11(8-14(17)18)15(19)10-4-5-12-13(7-10)21-9-20-12/h4-5,7,11,15-16,19H,2-3,6,8-9H2,1H3,(H,17,18)
InChIKeyIGSNIFZSBPXKDB-UHFFFAOYSA-N
MW295.33 g/mol
LogP1.68
Rot. Bonds8

About 4-(1,3-benzodioxol-5-yl)-3-(butylamino)-4-hydroxybutanoic acid

4-(1,3-benzodioxol-5-yl)-3-(butylamino)-4-hydroxybutanoic acid (PubChem CID 82348766) has the molecular formula C15H21NO5 and a molecular weight of 295.33 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-3-(butylamino)-4-hydroxybutanoic acid.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-3-(butylamino)-4-hydroxybutanoic acid
PubChem CID82348766
Molecular FormulaC15H21NO5
Molecular Weight295.33 g/mol
Exact Mass295.14
IUPAC Name4-(1,3-benzodioxol-5-yl)-3-(butylamino)-4-hydroxybutanoic acid
SMILESCCCCNC(CC(=O)O)C(O)c1ccc2c(c1)OCO2
InChIInChI=1S/C15H21NO5/c1-2-3-6-16-11(8-14(17)18)15(19)10-4-5-12-13(7-10)21-9-20-12/h4-5,7,11,15-16,19H,2-3,6,8-9H2,1H3,(H,17,18)
InChIKeyIGSNIFZSBPXKDB-UHFFFAOYSA-N
XLogP1.68
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.33
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-(1,3-benzodioxol-5-yl)-3-(butylamino)-4-hydroxybutanoic 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)-4-hydroxy-3-(2-methylpropylamino)butanoic acid
CID 82348765
3-(butylamino)-4-(3,4-dimethylphenyl)-4-hydroxybutanoic acid
CID 82347592
5-(1,3-benzodioxol-5-yl)-5-hydroxy-4-(2-hydroxyethylamino)pentanoic acid
CID 82348779
3-amino-4-(1,3-benzodioxol-5-yl)-4-hydroxybutanoic acid
CID 82348770
1-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-butylurea
CID 27459871
3-(1,3-benzodioxol-5-yl)-3-(dimethylamino)propanoic acid
CID 64528353
3-(1,3-benzodioxol-5-yl)butanoic acid
CID 43211318
2-[1,3-benzodioxol-5-yl(hydroxy)methyl]butanoic acid
CID 62399238
N-[(1R,2R)-3-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxypropan-2-yl]octanamide
CID 70280539
N-[(1S,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-(pentylamino)propan-2-yl]octanamide
CID 134398314
5-(1,3-benzodioxol-5-yl)-5-hydroxy-4-(prop-2-enylamino)pentanoic acid
CID 82348783
(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)-3-(butylamino)-4-hydroxybutanoic acid?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-3-(butylamino)-4-hydroxybutanoic acid (CID 82348766) is 4-(1,3-benzodioxol-5-yl)-3-(butylamino)-4-hydroxybutanoic acid.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-3-(butylamino)-4-hydroxybutanoic acid?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-3-(butylamino)-4-hydroxybutanoic acid is CCCCNC(CC(=O)O)C(O)c1ccc2c(c1)OCO2.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-3-(butylamino)-4-hydroxybutanoic acid?
The InChIKey is IGSNIFZSBPXKDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO5/c1-2-3-6-16-11(8-14(17)18)15(19)10-4-5-12-13(7-10)21-9-20-12/h4-5,7,11,15-16,19H,2-3,6,8-9H2,1H3,(H,17,18).
What are the key properties of 4-(1,3-benzodioxol-5-yl)-3-(butylamino)-4-hydroxybutanoic acid?
4-(1,3-benzodioxol-5-yl)-3-(butylamino)-4-hydroxybutanoic acid has a molecular weight of 295.33 g/mol, XLogP of 1.68, 8 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)-3-(butylamino)-4-hydroxybutanoic acid is sourced from PubChem (CID 82348766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).