2-(1,3-benzodioxol-5-ylmethylcarbamoylamino)butanoic acid

C13H16N2O5 — CID 62905415

IUPAC2-(1,3-benzodioxol-5-ylmethylcarbamoylamino)butanoic acid
SMILESCCC(NC(=O)NCc1ccc2c(c1)OCO2)C(=O)O
InChIInChI=1S/C13H16N2O5/c1-2-9(12(16)17)15-13(18)14-6-8-3-4-10-11(5-8)20-7-19-10/h3-5,9H,2,6-7H2,1H3,(H,16,17)(H2,14,15,18)
InChIKeyAHNLGOYOPNGQEN-UHFFFAOYSA-N
MW280.28 g/mol
LogP1.08
Rot. Bonds5

About 2-(1,3-benzodioxol-5-ylmethylcarbamoylamino)butanoic acid

2-(1,3-benzodioxol-5-ylmethylcarbamoylamino)butanoic acid (PubChem CID 62905415) has the molecular formula C13H16N2O5 and a molecular weight of 280.28 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylmethylcarbamoylamino)butanoic acid
PubChem CID62905415
Molecular FormulaC13H16N2O5
Molecular Weight280.28 g/mol
Exact Mass280.11
IUPAC Name2-(1,3-benzodioxol-5-ylmethylcarbamoylamino)butanoic acid
SMILESCCC(NC(=O)NCc1ccc2c(c1)OCO2)C(=O)O
InChIInChI=1S/C13H16N2O5/c1-2-9(12(16)17)15-13(18)14-6-8-3-4-10-11(5-8)20-7-19-10/h3-5,9H,2,6-7H2,1H3,(H,16,17)(H2,14,15,18)
InChIKeyAHNLGOYOPNGQEN-UHFFFAOYSA-N
XLogP1.08
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-(1,3-benzodioxol-5-ylmethylcarbamoylamino)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

(2R)-2-(1,3-benzodioxol-5-ylmethylcarbamoylamino)propanoic acid
CID 908999
methyl 2-(1,3-benzodioxol-5-ylmethylcarbamoylamino)-4-methylpentanoate
CID 4313708
1-(1,3-benzodioxol-5-ylmethyl)-3-[1-(4-ethylphenyl)ethyl]urea
CID 127567236
1-(1,3-benzodioxol-5-ylmethyl)-3-propylurea
CID 17277591
3-(1,3-benzodioxol-5-ylmethylcarbamoylamino)-2-hydroxypropanoic acid
CID 66164930
1-amino-3-(1,3-benzodioxol-5-ylmethyl)urea
CID 62905779
(2R)-2-amino-N-(1,3-benzodioxol-5-ylmethyl)propanamide
CID 78973204
1-(1,3-benzodioxol-5-ylmethyl)-3-[(E)-2,3-dimethylbut-1-enyl]urea
CID 108914614
N-(1,3-benzodioxol-5-ylmethyl)-N'-[(2R)-1-hydroxybutan-2-yl]oxamide
CID 7242407
4-[(1,3-benzodioxol-5-ylmethylcarbamoylamino)methyl]-N,N-diethylbenzamide
CID 38270534
ethyl 2-(1,3-benzodioxol-5-ylmethylamino)butanoate
CID 64668381
(2S)-2-(1,3-benzodioxol-5-ylmethylcarbamothioylamino)-N-ethylpropanamide
CID 9098192

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylmethylcarbamoylamino)butanoic acid?
The IUPAC name of 2-(1,3-benzodioxol-5-ylmethylcarbamoylamino)butanoic acid (CID 62905415) is 2-(1,3-benzodioxol-5-ylmethylcarbamoylamino)butanoic acid.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethylcarbamoylamino)butanoic acid?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethylcarbamoylamino)butanoic acid is CCC(NC(=O)NCc1ccc2c(c1)OCO2)C(=O)O.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethylcarbamoylamino)butanoic acid?
The InChIKey is AHNLGOYOPNGQEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5/c1-2-9(12(16)17)15-13(18)14-6-8-3-4-10-11(5-8)20-7-19-10/h3-5,9H,2,6-7H2,1H3,(H,16,17)(H2,14,15,18).
What are the key properties of 2-(1,3-benzodioxol-5-ylmethylcarbamoylamino)butanoic acid?
2-(1,3-benzodioxol-5-ylmethylcarbamoylamino)butanoic acid has a molecular weight of 280.28 g/mol, XLogP of 1.08, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylmethylcarbamoylamino)butanoic acid is sourced from PubChem (CID 62905415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).