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

C12H14N2O6 — CID 66164930

IUPAC3-(1,3-benzodioxol-5-ylmethylcarbamoylamino)-2-hydroxypropanoic acid
SMILESO=C(NCc1ccc2c(c1)OCO2)NCC(O)C(=O)O
InChIInChI=1S/C12H14N2O6/c15-8(11(16)17)5-14-12(18)13-4-7-1-2-9-10(3-7)20-6-19-9/h1-3,8,15H,4-6H2,(H,16,17)(H2,13,14,18)
InChIKeyMXIJJGAYGPLOKS-UHFFFAOYSA-N
MW282.25 g/mol
LogP-0.34
Rot. Bonds5

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

3-(1,3-benzodioxol-5-ylmethylcarbamoylamino)-2-hydroxypropanoic acid (PubChem CID 66164930) has the molecular formula C12H14N2O6 and a molecular weight of 282.25 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylmethylcarbamoylamino)-2-hydroxypropanoic acid.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylmethylcarbamoylamino)-2-hydroxypropanoic acid
PubChem CID66164930
Molecular FormulaC12H14N2O6
Molecular Weight282.25 g/mol
Exact Mass282.09
IUPAC Name3-(1,3-benzodioxol-5-ylmethylcarbamoylamino)-2-hydroxypropanoic acid
SMILESO=C(NCc1ccc2c(c1)OCO2)NCC(O)C(=O)O
InChIInChI=1S/C12H14N2O6/c15-8(11(16)17)5-14-12(18)13-4-7-1-2-9-10(3-7)20-6-19-9/h1-3,8,15H,4-6H2,(H,16,17)(H2,13,14,18)
InChIKeyMXIJJGAYGPLOKS-UHFFFAOYSA-N
XLogP-0.34
TPSA117.12 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.25
LogP ≤ 5-0.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 3-(1,3-benzodioxol-5-ylmethylcarbamoylamino)-2-hydroxypropanoic 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
1-amino-3-(1,3-benzodioxol-5-ylmethyl)urea
CID 62905779
2-(1,3-benzodioxol-5-ylmethylcarbamoylamino)butanoic acid
CID 62905415
1-(1,3-benzodioxol-5-ylmethyl)-3-propylurea
CID 17277591
3-[(3,4-difluorophenyl)methylcarbamoylamino]-2-hydroxypropanoic acid
CID 66167613
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(dimethylamino)ethyl]urea
CID 110372033
(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
1-(1,3-benzodioxol-5-ylmethyl)-3-[[2-(propan-2-yloxymethyl)phenyl]methyl]urea
CID 52569463
1-amino-N-(1,3-benzodioxol-5-ylmethyl)cyclohexane-1-carboxamide
CID 39058403
4-[(1,3-benzodioxol-5-ylmethylcarbamoylamino)methyl]-N,N-diethylbenzamide
CID 38270534
1-(1,3-benzodioxol-5-ylmethyl)-3-[(5-chlorothiophen-2-yl)methyl]urea
CID 33410803

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylmethylcarbamoylamino)-2-hydroxypropanoic acid?
The IUPAC name of 3-(1,3-benzodioxol-5-ylmethylcarbamoylamino)-2-hydroxypropanoic acid (CID 66164930) is 3-(1,3-benzodioxol-5-ylmethylcarbamoylamino)-2-hydroxypropanoic acid.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylmethylcarbamoylamino)-2-hydroxypropanoic acid?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylmethylcarbamoylamino)-2-hydroxypropanoic acid is O=C(NCc1ccc2c(c1)OCO2)NCC(O)C(=O)O.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylmethylcarbamoylamino)-2-hydroxypropanoic acid?
The InChIKey is MXIJJGAYGPLOKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O6/c15-8(11(16)17)5-14-12(18)13-4-7-1-2-9-10(3-7)20-6-19-9/h1-3,8,15H,4-6H2,(H,16,17)(H2,13,14,18).
What are the key properties of 3-(1,3-benzodioxol-5-ylmethylcarbamoylamino)-2-hydroxypropanoic acid?
3-(1,3-benzodioxol-5-ylmethylcarbamoylamino)-2-hydroxypropanoic acid has a molecular weight of 282.25 g/mol, XLogP of -0.34, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-ylmethylcarbamoylamino)-2-hydroxypropanoic acid is sourced from PubChem (CID 66164930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).