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

C14H18N2O5 — CID 119913138

IUPAC2-[[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]-methylamino]propanoic acid
SMILESCC(C(=O)O)N(C)CCC(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C14H18N2O5/c1-9(14(18)19)16(2)6-5-13(17)15-10-3-4-11-12(7-10)21-8-20-11/h3-4,7,9H,5-6,8H2,1-2H3,(H,15,17)(H,18,19)
InChIKeySAIYMINYQQACLT-UHFFFAOYSA-N
MW294.31 g/mol
LogP1.15
Rot. Bonds6

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

2-[[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]-methylamino]propanoic acid (PubChem CID 119913138) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is 2-[[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]-methylamino]propanoic acid.

Molecular Properties

Compound Name2-[[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]-methylamino]propanoic acid
PubChem CID119913138
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC Name2-[[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]-methylamino]propanoic acid
SMILESCC(C(=O)O)N(C)CCC(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C14H18N2O5/c1-9(14(18)19)16(2)6-5-13(17)15-10-3-4-11-12(7-10)21-8-20-11/h3-4,7,9H,5-6,8H2,1-2H3,(H,15,17)(H,18,19)
InChIKeySAIYMINYQQACLT-UHFFFAOYSA-N
XLogP1.15
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]-methylamino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]-cyclopropylamino]propanoic acid
CID 122100534
2-[(3-anilino-3-oxopropyl)-methylamino]propanoic acid
CID 62637248
N-(1,3-benzodioxol-5-yl)-3-(N-methylsulfonylanilino)propanamide
CID 113141566
N-(1,3-benzodioxol-5-yl)-3-phenylpropanamide
CID 785916
N-(1,3-benzodioxol-5-yl)-3-[2-(dimethylamino)ethyl-methylsulfonylamino]propanamide
CID 113138212
N-(1,3-benzodioxol-5-yl)-3-[benzyl(methylsulfonyl)amino]propanamide
CID 113138726
N-(1,3-benzodioxol-5-yl)-3-[3-(dimethylamino)propylamino]propanamide
CID 109017161
2-[[3-(3-methoxyanilino)-3-oxopropyl]-methylamino]propanoic acid;hydrochloride
CID 119913523
N-(1,3-benzodioxol-5-yl)-3-[cyclopropyl(ethyl)amino]propanamide
CID 47220201
N-(1,3-benzodioxol-5-yl)nonanamide
CID 5213416
3-[acetyl(butyl)amino]-N-(1,3-benzodioxol-5-yl)propanamide
CID 113115878
(2S)-N-(1,3-benzodioxol-5-yl)-2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]propanamide
CID 9049649

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]-methylamino]propanoic acid?
The IUPAC name of 2-[[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]-methylamino]propanoic acid (CID 119913138) is 2-[[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]-methylamino]propanoic acid.
What is the SMILES notation for 2-[[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]-methylamino]propanoic acid?
The canonical SMILES for 2-[[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]-methylamino]propanoic acid is CC(C(=O)O)N(C)CCC(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of 2-[[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]-methylamino]propanoic acid?
The InChIKey is SAIYMINYQQACLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5/c1-9(14(18)19)16(2)6-5-13(17)15-10-3-4-11-12(7-10)21-8-20-11/h3-4,7,9H,5-6,8H2,1-2H3,(H,15,17)(H,18,19).
What are the key properties of 2-[[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]-methylamino]propanoic acid?
2-[[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]-methylamino]propanoic acid has a molecular weight of 294.31 g/mol, XLogP of 1.15, 6 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]-methylamino]propanoic acid is sourced from PubChem (CID 119913138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).