3-[1-(1,3-benzodioxol-5-yl)ethyl-propan-2-ylamino]propanoic acid

C15H21NO4 — CID 65056673

IUPAC3-[1-(1,3-benzodioxol-5-yl)ethyl-propan-2-ylamino]propanoic acid
SMILESCC(C)N(CCC(=O)O)C(C)c1ccc2c(c1)OCO2
InChIInChI=1S/C15H21NO4/c1-10(2)16(7-6-15(17)18)11(3)12-4-5-13-14(8-12)20-9-19-13/h4-5,8,10-11H,6-7,9H2,1-3H3,(H,17,18)
InChIKeyDQFQYUOFHWZNDF-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.66
Rot. Bonds6

About 3-[1-(1,3-benzodioxol-5-yl)ethyl-propan-2-ylamino]propanoic acid

3-[1-(1,3-benzodioxol-5-yl)ethyl-propan-2-ylamino]propanoic acid (PubChem CID 65056673) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is 3-[1-(1,3-benzodioxol-5-yl)ethyl-propan-2-ylamino]propanoic acid.

Molecular Properties

Compound Name3-[1-(1,3-benzodioxol-5-yl)ethyl-propan-2-ylamino]propanoic acid
PubChem CID65056673
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name3-[1-(1,3-benzodioxol-5-yl)ethyl-propan-2-ylamino]propanoic acid
SMILESCC(C)N(CCC(=O)O)C(C)c1ccc2c(c1)OCO2
InChIInChI=1S/C15H21NO4/c1-10(2)16(7-6-15(17)18)11(3)12-4-5-13-14(8-12)20-9-19-13/h4-5,8,10-11H,6-7,9H2,1-3H3,(H,17,18)
InChIKeyDQFQYUOFHWZNDF-UHFFFAOYSA-N
XLogP2.66
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(1,3-benzodioxol-5-yl)ethyl-butan-2-ylamino]acetic acid
CID 65062499
3-(1,3-benzodioxol-5-yl)butanoic acid
CID 43211318
3-[1-naphthalen-2-ylethyl(propan-2-yl)amino]propanoic acid
CID 65057412
5-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-5-oxopentanoic acid
CID 39853266
3-(1,3-benzodioxol-5-yl)-3-(dimethylamino)propanoic acid
CID 64528353
3-[[1,3-benzodioxol-5-yl(carboxy)methyl]amino]propanoic acid
CID 84748420
5-amino-5-(1,3-benzodioxol-5-yl)pentanoic acid
CID 82367144
2-[1-(1,3-benzodioxol-5-yl)ethyl-methylamino]-2-methylpropanoic acid
CID 65061141
3-[acetyl(1,3-benzodioxol-5-yl)amino]propanoic acid
CID 82320415
3-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]-methylamino]propanoic acid
CID 97324518
2-(1,3-benzodioxol-5-yl)propan-1-ol
CID 82075044
1-(1,3-benzodioxol-5-yl)ethyl-nitrocarbamic acid
CID 67124319

Frequently Asked Questions

What is the IUPAC name of 3-[1-(1,3-benzodioxol-5-yl)ethyl-propan-2-ylamino]propanoic acid?
The IUPAC name of 3-[1-(1,3-benzodioxol-5-yl)ethyl-propan-2-ylamino]propanoic acid (CID 65056673) is 3-[1-(1,3-benzodioxol-5-yl)ethyl-propan-2-ylamino]propanoic acid.
What is the SMILES notation for 3-[1-(1,3-benzodioxol-5-yl)ethyl-propan-2-ylamino]propanoic acid?
The canonical SMILES for 3-[1-(1,3-benzodioxol-5-yl)ethyl-propan-2-ylamino]propanoic acid is CC(C)N(CCC(=O)O)C(C)c1ccc2c(c1)OCO2.
What is the InChIKey of 3-[1-(1,3-benzodioxol-5-yl)ethyl-propan-2-ylamino]propanoic acid?
The InChIKey is DQFQYUOFHWZNDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-10(2)16(7-6-15(17)18)11(3)12-4-5-13-14(8-12)20-9-19-13/h4-5,8,10-11H,6-7,9H2,1-3H3,(H,17,18).
What are the key properties of 3-[1-(1,3-benzodioxol-5-yl)ethyl-propan-2-ylamino]propanoic acid?
3-[1-(1,3-benzodioxol-5-yl)ethyl-propan-2-ylamino]propanoic acid has a molecular weight of 279.34 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(1,3-benzodioxol-5-yl)ethyl-propan-2-ylamino]propanoic acid is sourced from PubChem (CID 65056673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).