3-[(2,2-dimethyl-1,3-benzodioxol-5-yl)carbamoylamino]propanoic acid

C13H16N2O5 — CID 122077927

IUPAC3-[(2,2-dimethyl-1,3-benzodioxol-5-yl)carbamoylamino]propanoic acid
SMILESCC1(C)Oc2ccc(NC(=O)NCCC(=O)O)cc2O1
InChIInChI=1S/C13H16N2O5/c1-13(2)19-9-4-3-8(7-10(9)20-13)15-12(18)14-6-5-11(16)17/h3-4,7H,5-6H2,1-2H3,(H,16,17)(H2,14,15,18)
InChIKeyYBCLSHOWTGEIIX-UHFFFAOYSA-N
MW280.28 g/mol
LogP1.79
Rot. Bonds4

About 3-[(2,2-dimethyl-1,3-benzodioxol-5-yl)carbamoylamino]propanoic acid

3-[(2,2-dimethyl-1,3-benzodioxol-5-yl)carbamoylamino]propanoic acid (PubChem CID 122077927) has the molecular formula C13H16N2O5 and a molecular weight of 280.28 g/mol. Its IUPAC name is 3-[(2,2-dimethyl-1,3-benzodioxol-5-yl)carbamoylamino]propanoic acid.

Molecular Properties

Compound Name3-[(2,2-dimethyl-1,3-benzodioxol-5-yl)carbamoylamino]propanoic acid
PubChem CID122077927
Molecular FormulaC13H16N2O5
Molecular Weight280.28 g/mol
Exact Mass280.11
IUPAC Name3-[(2,2-dimethyl-1,3-benzodioxol-5-yl)carbamoylamino]propanoic acid
SMILESCC1(C)Oc2ccc(NC(=O)NCCC(=O)O)cc2O1
InChIInChI=1S/C13H16N2O5/c1-13(2)19-9-4-3-8(7-10(9)20-13)15-12(18)14-6-5-11(16)17/h3-4,7H,5-6H2,1-2H3,(H,16,17)(H2,14,15,18)
InChIKeyYBCLSHOWTGEIIX-UHFFFAOYSA-N
XLogP1.79
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2,2-dimethyl-1,3-benzodioxol-5-yl)carbamoyl-methylamino]propanoic acid
CID 122077929
4-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylcarbamoylamino)butanoic acid
CID 122075122
1-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-3-[4-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylcarbamoylamino)butyl]urea
CID 46786136
3-(2,2-dimethyl-1,3-benzodioxol-5-yl)-1,1-diethylurea
CID 47223959
4-[(2,2-dimethyl-1,3-benzodioxol-5-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76992760
3-[(4-ethyl-3-fluorophenyl)carbamoylamino]propanoic acid
CID 122087500
(2S)-2-amino-N-(2,2-dimethyl-1,3-benzodioxol-5-yl)-4-methylpentanamide
CID 61155842
3-[(4-ethylphenyl)carbamoylamino]propanoic acid
CID 28510852
3-[(4-tert-butylphenyl)carbamoylamino]propanoic acid
CID 28510898
2-amino-N-(2,2-dimethyl-1,3-benzodioxol-5-yl)propanamide
CID 43700348
1-(1,3-benzodioxol-5-yl)-3-(3-oxobutyl)urea
CID 108895209
3-[(3,5-difluorophenyl)carbamoylamino]propanoic acid
CID 61189395

Frequently Asked Questions

What is the IUPAC name of 3-[(2,2-dimethyl-1,3-benzodioxol-5-yl)carbamoylamino]propanoic acid?
The IUPAC name of 3-[(2,2-dimethyl-1,3-benzodioxol-5-yl)carbamoylamino]propanoic acid (CID 122077927) is 3-[(2,2-dimethyl-1,3-benzodioxol-5-yl)carbamoylamino]propanoic acid.
What is the SMILES notation for 3-[(2,2-dimethyl-1,3-benzodioxol-5-yl)carbamoylamino]propanoic acid?
The canonical SMILES for 3-[(2,2-dimethyl-1,3-benzodioxol-5-yl)carbamoylamino]propanoic acid is CC1(C)Oc2ccc(NC(=O)NCCC(=O)O)cc2O1.
What is the InChIKey of 3-[(2,2-dimethyl-1,3-benzodioxol-5-yl)carbamoylamino]propanoic acid?
The InChIKey is YBCLSHOWTGEIIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5/c1-13(2)19-9-4-3-8(7-10(9)20-13)15-12(18)14-6-5-11(16)17/h3-4,7H,5-6H2,1-2H3,(H,16,17)(H2,14,15,18).
What are the key properties of 3-[(2,2-dimethyl-1,3-benzodioxol-5-yl)carbamoylamino]propanoic acid?
3-[(2,2-dimethyl-1,3-benzodioxol-5-yl)carbamoylamino]propanoic acid has a molecular weight of 280.28 g/mol, XLogP of 1.79, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,2-dimethyl-1,3-benzodioxol-5-yl)carbamoylamino]propanoic acid is sourced from PubChem (CID 122077927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).