3-[[1,3-benzodioxol-5-yl(carboxy)methyl]amino]propanoic acid

C12H13NO6 — CID 84748420

IUPAC3-[[1,3-benzodioxol-5-yl(carboxy)methyl]amino]propanoic acid
SMILESO=C(O)CCNC(C(=O)O)c1ccc2c(c1)OCO2
InChIInChI=1S/C12H13NO6/c14-10(15)3-4-13-11(12(16)17)7-1-2-8-9(5-7)19-6-18-8/h1-2,5,11,13H,3-4,6H2,(H,14,15)(H,16,17)
InChIKeyZDONEMNFRYDPBN-UHFFFAOYSA-N
MW267.24 g/mol
LogP0.61
Rot. Bonds6

About 3-[[1,3-benzodioxol-5-yl(carboxy)methyl]amino]propanoic acid

3-[[1,3-benzodioxol-5-yl(carboxy)methyl]amino]propanoic acid (PubChem CID 84748420) has the molecular formula C12H13NO6 and a molecular weight of 267.24 g/mol. Its IUPAC name is 3-[[1,3-benzodioxol-5-yl(carboxy)methyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[1,3-benzodioxol-5-yl(carboxy)methyl]amino]propanoic acid
PubChem CID84748420
Molecular FormulaC12H13NO6
Molecular Weight267.24 g/mol
Exact Mass267.07
IUPAC Name3-[[1,3-benzodioxol-5-yl(carboxy)methyl]amino]propanoic acid
SMILESO=C(O)CCNC(C(=O)O)c1ccc2c(c1)OCO2
InChIInChI=1S/C12H13NO6/c14-10(15)3-4-13-11(12(16)17)7-1-2-8-9(5-7)19-6-18-8/h1-2,5,11,13H,3-4,6H2,(H,14,15)(H,16,17)
InChIKeyZDONEMNFRYDPBN-UHFFFAOYSA-N
XLogP0.61
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.24
LogP ≤ 50.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1,3-benzodioxol-5-yl)-2-(2-methoxyethylamino)acetic acid
CID 62541216
2-(1,3-benzodioxol-5-yl)-2-hydrazinylacetic acid
CID 82126728
2-(1,3-benzodioxol-5-yl)-2-(furan-2-ylmethylamino)acetic acid
CID 84748399
2-(1,3-benzodioxol-5-yl)-2-(4-fluoroanilino)acetic acid
CID 60992329
3-[[carboxy-(3,4-dichlorophenyl)methyl]amino]propanoic acid
CID 84746998
5-(1,3-benzodioxol-5-yl)-5-hydroxy-4-(2-hydroxyethylamino)pentanoic acid
CID 82348779
5-amino-5-(1,3-benzodioxol-5-yl)pentanoic acid
CID 82367144
3-[[carboxy-(4-chlorophenyl)methyl]amino]propanoic acid
CID 82344898
3-[1-(1,3-benzodioxol-5-yl)ethyl-propan-2-ylamino]propanoic acid
CID 65056673
2-(3-azidopropylamino)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetic acid
CID 66188903
3-(1,3-benzodioxol-5-yl)-3-(dimethylamino)propanoic acid
CID 64528353
ethyl 2-(1,3-benzodioxol-5-yl)-2-(ethylamino)acetate
CID 60785863

Frequently Asked Questions

What is the IUPAC name of 3-[[1,3-benzodioxol-5-yl(carboxy)methyl]amino]propanoic acid?
The IUPAC name of 3-[[1,3-benzodioxol-5-yl(carboxy)methyl]amino]propanoic acid (CID 84748420) is 3-[[1,3-benzodioxol-5-yl(carboxy)methyl]amino]propanoic acid.
What is the SMILES notation for 3-[[1,3-benzodioxol-5-yl(carboxy)methyl]amino]propanoic acid?
The canonical SMILES for 3-[[1,3-benzodioxol-5-yl(carboxy)methyl]amino]propanoic acid is O=C(O)CCNC(C(=O)O)c1ccc2c(c1)OCO2.
What is the InChIKey of 3-[[1,3-benzodioxol-5-yl(carboxy)methyl]amino]propanoic acid?
The InChIKey is ZDONEMNFRYDPBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO6/c14-10(15)3-4-13-11(12(16)17)7-1-2-8-9(5-7)19-6-18-8/h1-2,5,11,13H,3-4,6H2,(H,14,15)(H,16,17).
What are the key properties of 3-[[1,3-benzodioxol-5-yl(carboxy)methyl]amino]propanoic acid?
3-[[1,3-benzodioxol-5-yl(carboxy)methyl]amino]propanoic acid has a molecular weight of 267.24 g/mol, XLogP of 0.61, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1,3-benzodioxol-5-yl(carboxy)methyl]amino]propanoic acid is sourced from PubChem (CID 84748420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).