2-[1,3-benzodioxol-5-ylcarbamoyl(propan-2-yl)amino]acetic acid

C13H16N2O5 — CID 61193838

IUPAC2-[1,3-benzodioxol-5-ylcarbamoyl(propan-2-yl)amino]acetic acid
SMILESCC(C)N(CC(=O)O)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C13H16N2O5/c1-8(2)15(6-12(16)17)13(18)14-9-3-4-10-11(5-9)20-7-19-10/h3-5,8H,6-7H2,1-2H3,(H,14,18)(H,16,17)
InChIKeyFBOZWGAGZKGHQE-UHFFFAOYSA-N
MW280.28 g/mol
LogP1.74
Rot. Bonds4

About 2-[1,3-benzodioxol-5-ylcarbamoyl(propan-2-yl)amino]acetic acid

2-[1,3-benzodioxol-5-ylcarbamoyl(propan-2-yl)amino]acetic acid (PubChem CID 61193838) has the molecular formula C13H16N2O5 and a molecular weight of 280.28 g/mol. Its IUPAC name is 2-[1,3-benzodioxol-5-ylcarbamoyl(propan-2-yl)amino]acetic acid.

Molecular Properties

Compound Name2-[1,3-benzodioxol-5-ylcarbamoyl(propan-2-yl)amino]acetic acid
PubChem CID61193838
Molecular FormulaC13H16N2O5
Molecular Weight280.28 g/mol
Exact Mass280.11
IUPAC Name2-[1,3-benzodioxol-5-ylcarbamoyl(propan-2-yl)amino]acetic acid
SMILESCC(C)N(CC(=O)O)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C13H16N2O5/c1-8(2)15(6-12(16)17)13(18)14-9-3-4-10-11(5-9)20-7-19-10/h3-5,8H,6-7H2,1-2H3,(H,14,18)(H,16,17)
InChIKeyFBOZWGAGZKGHQE-UHFFFAOYSA-N
XLogP1.74
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-hydroxy-2-methylpropyl)-1-propan-2-ylurea
CID 71850565
2-[1,3-benzodioxol-5-ylcarbamoyl(cyclopropylmethyl)amino]acetic acid
CID 43655636
2-[[3-(dimethylamino)-4-methylphenyl]carbamoyl-propan-2-ylamino]acetic acid
CID 115378571
3-(1,3-benzodioxol-5-ylcarbamoylamino)-2-methylpropanoic acid
CID 62669555
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-methylsulfonylethyl)-1-propan-2-ylurea
CID 126810721
(2R)-N-(1,3-benzodioxol-5-yl)-2-hydroxypropanamide
CID 94681442
3-[[2-(1,3-benzodioxol-5-ylcarbamoylamino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride
CID 119911809
N-(1,3-benzodioxol-5-yl)-2-[3-hydroxypropyl(propan-2-yl)amino]acetamide
CID 62015602
2-[2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl(ethyl)amino]acetic acid
CID 61185393
3-(1,3-benzodioxol-5-yl)-1-butyl-1-methylurea
CID 47135837
1-(1,3-benzodioxol-5-ylcarbamoyl)-1,3-dimethylurea
CID 12876416
(2S)-2-amino-N-(1,3-benzodioxol-5-yl)propanamide
CID 22690584

Frequently Asked Questions

What is the IUPAC name of 2-[1,3-benzodioxol-5-ylcarbamoyl(propan-2-yl)amino]acetic acid?
The IUPAC name of 2-[1,3-benzodioxol-5-ylcarbamoyl(propan-2-yl)amino]acetic acid (CID 61193838) is 2-[1,3-benzodioxol-5-ylcarbamoyl(propan-2-yl)amino]acetic acid.
What is the SMILES notation for 2-[1,3-benzodioxol-5-ylcarbamoyl(propan-2-yl)amino]acetic acid?
The canonical SMILES for 2-[1,3-benzodioxol-5-ylcarbamoyl(propan-2-yl)amino]acetic acid is CC(C)N(CC(=O)O)C(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of 2-[1,3-benzodioxol-5-ylcarbamoyl(propan-2-yl)amino]acetic acid?
The InChIKey is FBOZWGAGZKGHQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5/c1-8(2)15(6-12(16)17)13(18)14-9-3-4-10-11(5-9)20-7-19-10/h3-5,8H,6-7H2,1-2H3,(H,14,18)(H,16,17).
What are the key properties of 2-[1,3-benzodioxol-5-ylcarbamoyl(propan-2-yl)amino]acetic acid?
2-[1,3-benzodioxol-5-ylcarbamoyl(propan-2-yl)amino]acetic acid has a molecular weight of 280.28 g/mol, XLogP of 1.74, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,3-benzodioxol-5-ylcarbamoyl(propan-2-yl)amino]acetic acid is sourced from PubChem (CID 61193838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).