3-(1,3-benzodioxol-4-ylcarbamoylamino)propanoic acid

C11H12N2O5 — CID 122089295

IUPAC3-(1,3-benzodioxol-4-ylcarbamoylamino)propanoic acid
SMILESO=C(O)CCNC(=O)Nc1cccc2c1OCO2
InChIInChI=1S/C11H12N2O5/c14-9(15)4-5-12-11(16)13-7-2-1-3-8-10(7)18-6-17-8/h1-3H,4-6H2,(H,14,15)(H2,12,13,16)
InChIKeyVRNYPZSYVWOOPO-UHFFFAOYSA-N
MW252.23 g/mol
LogP1.01
Rot. Bonds4

About 3-(1,3-benzodioxol-4-ylcarbamoylamino)propanoic acid

3-(1,3-benzodioxol-4-ylcarbamoylamino)propanoic acid (PubChem CID 122089295) has the molecular formula C11H12N2O5 and a molecular weight of 252.23 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-4-ylcarbamoylamino)propanoic acid.

Molecular Properties

Compound Name3-(1,3-benzodioxol-4-ylcarbamoylamino)propanoic acid
PubChem CID122089295
Molecular FormulaC11H12N2O5
Molecular Weight252.23 g/mol
Exact Mass252.07
IUPAC Name3-(1,3-benzodioxol-4-ylcarbamoylamino)propanoic acid
SMILESO=C(O)CCNC(=O)Nc1cccc2c1OCO2
InChIInChI=1S/C11H12N2O5/c14-9(15)4-5-12-11(16)13-7-2-1-3-8-10(7)18-6-17-8/h1-3H,4-6H2,(H,14,15)(H2,12,13,16)
InChIKeyVRNYPZSYVWOOPO-UHFFFAOYSA-N
XLogP1.01
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.23
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2-hydroxyphenyl)carbamoylamino]propanoic acid
CID 117235776
6-(1,3-benzodioxol-4-ylmethylamino)-6-oxohexanoic acid
CID 61211522
1-[2-(diethylamino)ethyl]-3-(2,3-dihydro-1,4-benzodioxin-5-yl)urea
CID 60545632
(2E)-N-(1,3-benzodioxol-4-yl)-2-hydroxyiminoacetamide
CID 166889788
3-[1,3-benzodioxole-4-carbonyl(methyl)amino]propanoic acid
CID 110834806
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-[2-(4-fluorophenyl)ethyl]urea
CID 60544080
N-(1,3-benzodioxol-4-yl)-3-piperidin-1-ylpropanamide
CID 794212
12-[[5-(11-carboxyundecylcarbamoylamino)naphthalen-1-yl]carbamoylamino]dodecanoic acid
CID 132504910
3-[[2-(2-methoxyethyl)phenyl]carbamoylamino]propanoic acid
CID 102907015
3-[(2-methyl-3-methylsulfanylphenyl)carbamoylamino]propanoic acid
CID 122088799
3-(isoquinolin-5-ylcarbamoylamino)propanoic acid
CID 61205972
3-[(3-formyl-1H-indol-7-yl)carbamoylamino]propanoic acid
CID 88582896

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-4-ylcarbamoylamino)propanoic acid?
The IUPAC name of 3-(1,3-benzodioxol-4-ylcarbamoylamino)propanoic acid (CID 122089295) is 3-(1,3-benzodioxol-4-ylcarbamoylamino)propanoic acid.
What is the SMILES notation for 3-(1,3-benzodioxol-4-ylcarbamoylamino)propanoic acid?
The canonical SMILES for 3-(1,3-benzodioxol-4-ylcarbamoylamino)propanoic acid is O=C(O)CCNC(=O)Nc1cccc2c1OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-4-ylcarbamoylamino)propanoic acid?
The InChIKey is VRNYPZSYVWOOPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O5/c14-9(15)4-5-12-11(16)13-7-2-1-3-8-10(7)18-6-17-8/h1-3H,4-6H2,(H,14,15)(H2,12,13,16).
What are the key properties of 3-(1,3-benzodioxol-4-ylcarbamoylamino)propanoic acid?
3-(1,3-benzodioxol-4-ylcarbamoylamino)propanoic acid has a molecular weight of 252.23 g/mol, XLogP of 1.01, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-4-ylcarbamoylamino)propanoic acid is sourced from PubChem (CID 122089295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).