2-[[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]-cyclopropylamino]propanoic acid

C16H20N2O5 — CID 122100534

IUPAC2-[[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]-cyclopropylamino]propanoic acid
SMILESCC(C(=O)O)N(CCC(=O)Nc1ccc2c(c1)OCO2)C1CC1
InChIInChI=1S/C16H20N2O5/c1-10(16(20)21)18(12-3-4-12)7-6-15(19)17-11-2-5-13-14(8-11)23-9-22-13/h2,5,8,10,12H,3-4,6-7,9H2,1H3,(H,17,19)(H,20,21)
InChIKeyKNBONBDJANDPRY-UHFFFAOYSA-N
MW320.35 g/mol
LogP1.68
Rot. Bonds7

About 2-[[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]-cyclopropylamino]propanoic acid

2-[[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]-cyclopropylamino]propanoic acid (PubChem CID 122100534) has the molecular formula C16H20N2O5 and a molecular weight of 320.35 g/mol. Its IUPAC name is 2-[[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]-cyclopropylamino]propanoic acid.

Molecular Properties

Compound Name2-[[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]-cyclopropylamino]propanoic acid
PubChem CID122100534
Molecular FormulaC16H20N2O5
Molecular Weight320.35 g/mol
Exact Mass320.14
IUPAC Name2-[[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]-cyclopropylamino]propanoic acid
SMILESCC(C(=O)O)N(CCC(=O)Nc1ccc2c(c1)OCO2)C1CC1
InChIInChI=1S/C16H20N2O5/c1-10(16(20)21)18(12-3-4-12)7-6-15(19)17-11-2-5-13-14(8-11)23-9-22-13/h2,5,8,10,12H,3-4,6-7,9H2,1H3,(H,17,19)(H,20,21)
InChIKeyKNBONBDJANDPRY-UHFFFAOYSA-N
XLogP1.68
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]-methylamino]propanoic acid
CID 119913138
N-(1,3-benzodioxol-5-yl)-3-[cyclopropyl(ethyl)amino]propanamide
CID 47220201
N-(1,3-benzodioxol-5-yl)-3-(N-methylsulfonylanilino)propanamide
CID 113141566
N-(1,3-benzodioxol-5-yl)-3-[(1,1-dioxothiolan-3-yl)-methylamino]propanamide
CID 51302967
N-(1,3-benzodioxol-5-yl)-3-piperidin-4-ylbutanamide
CID 119668964
N-(1,3-benzodioxol-5-yl)-3-[cyclopropyl(naphthalen-1-ylmethyl)amino]propanamide
CID 84568594
N-(1,3-benzodioxol-5-yl)-3-cyclohexylpropanamide
CID 2709597
N-(1,3-benzodioxol-5-yl)-3-phenylpropanamide
CID 785916
N-(1,3-benzodioxol-5-yl)nonanamide
CID 5213416
3-[acetyl(butyl)amino]-N-(1,3-benzodioxol-5-yl)propanamide
CID 113115878
3-[acetyl(cycloheptyl)amino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 113122776
N-(1,3-benzodioxol-5-yl)-3-[2-(dimethylamino)ethyl-methylsulfonylamino]propanamide
CID 113138212

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]-cyclopropylamino]propanoic acid?
The IUPAC name of 2-[[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]-cyclopropylamino]propanoic acid (CID 122100534) is 2-[[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]-cyclopropylamino]propanoic acid.
What is the SMILES notation for 2-[[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]-cyclopropylamino]propanoic acid?
The canonical SMILES for 2-[[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]-cyclopropylamino]propanoic acid is CC(C(=O)O)N(CCC(=O)Nc1ccc2c(c1)OCO2)C1CC1.
What is the InChIKey of 2-[[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]-cyclopropylamino]propanoic acid?
The InChIKey is KNBONBDJANDPRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O5/c1-10(16(20)21)18(12-3-4-12)7-6-15(19)17-11-2-5-13-14(8-11)23-9-22-13/h2,5,8,10,12H,3-4,6-7,9H2,1H3,(H,17,19)(H,20,21).
What are the key properties of 2-[[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]-cyclopropylamino]propanoic acid?
2-[[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]-cyclopropylamino]propanoic acid has a molecular weight of 320.35 g/mol, XLogP of 1.68, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]-cyclopropylamino]propanoic acid is sourced from PubChem (CID 122100534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).