3-amino-2-(4-propan-2-yl-1,3-benzodioxol-5-yl)propanoic acid

C13H17NO4 — CID 117381011

IUPAC3-amino-2-(4-propan-2-yl-1,3-benzodioxol-5-yl)propanoic acid
SMILESCC(C)c1c(C(CN)C(=O)O)ccc2c1OCO2
InChIInChI=1S/C13H17NO4/c1-7(2)11-8(9(5-14)13(15)16)3-4-10-12(11)18-6-17-10/h3-4,7,9H,5-6,14H2,1-2H3,(H,15,16)
InChIKeyPGXPMONMQDKGJX-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.67
Rot. Bonds4

About 3-amino-2-(4-propan-2-yl-1,3-benzodioxol-5-yl)propanoic acid

3-amino-2-(4-propan-2-yl-1,3-benzodioxol-5-yl)propanoic acid (PubChem CID 117381011) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 3-amino-2-(4-propan-2-yl-1,3-benzodioxol-5-yl)propanoic acid.

Molecular Properties

Compound Name3-amino-2-(4-propan-2-yl-1,3-benzodioxol-5-yl)propanoic acid
PubChem CID117381011
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name3-amino-2-(4-propan-2-yl-1,3-benzodioxol-5-yl)propanoic acid
SMILESCC(C)c1c(C(CN)C(=O)O)ccc2c1OCO2
InChIInChI=1S/C13H17NO4/c1-7(2)11-8(9(5-14)13(15)16)3-4-10-12(11)18-6-17-10/h3-4,7,9H,5-6,14H2,1-2H3,(H,15,16)
InChIKeyPGXPMONMQDKGJX-UHFFFAOYSA-N
XLogP1.67
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-2-[5-(trifluoromethyl)-1,3-benzodioxol-4-yl]propanoic acid
CID 117443751
3-amino-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid
CID 117397479
3-amino-2-(5-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid
CID 117350255
3-amino-2-(6-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid
CID 117346381
2-(5-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-amine
CID 117343376
2,2-dimethyl-3-(4-propan-2-yl-1,3-benzodioxol-5-yl)propanoic acid
CID 117415133
2-(4-bromo-1,3-benzodioxol-5-yl)propan-1-amine
CID 117398356
3-amino-2-(6,7-dimethyl-1,3-benzodioxol-4-yl)propanoic acid
CID 117346383
2-(4-fluoro-1,3-benzodioxol-5-yl)propanoic acid
CID 117302567
2-(5-chloro-1,3-benzodioxol-4-yl)propanoic acid
CID 117329355
3-amino-2-(8-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid
CID 117346382
3-amino-2-[6-(difluoromethyl)-1,3-benzodioxol-5-yl]propanoic acid
CID 117401121

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(4-propan-2-yl-1,3-benzodioxol-5-yl)propanoic acid?
The IUPAC name of 3-amino-2-(4-propan-2-yl-1,3-benzodioxol-5-yl)propanoic acid (CID 117381011) is 3-amino-2-(4-propan-2-yl-1,3-benzodioxol-5-yl)propanoic acid.
What is the SMILES notation for 3-amino-2-(4-propan-2-yl-1,3-benzodioxol-5-yl)propanoic acid?
The canonical SMILES for 3-amino-2-(4-propan-2-yl-1,3-benzodioxol-5-yl)propanoic acid is CC(C)c1c(C(CN)C(=O)O)ccc2c1OCO2.
What is the InChIKey of 3-amino-2-(4-propan-2-yl-1,3-benzodioxol-5-yl)propanoic acid?
The InChIKey is PGXPMONMQDKGJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-7(2)11-8(9(5-14)13(15)16)3-4-10-12(11)18-6-17-10/h3-4,7,9H,5-6,14H2,1-2H3,(H,15,16).
What are the key properties of 3-amino-2-(4-propan-2-yl-1,3-benzodioxol-5-yl)propanoic acid?
3-amino-2-(4-propan-2-yl-1,3-benzodioxol-5-yl)propanoic acid has a molecular weight of 251.28 g/mol, XLogP of 1.67, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(4-propan-2-yl-1,3-benzodioxol-5-yl)propanoic acid is sourced from PubChem (CID 117381011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).