2-amino-4-(1,3-benzodioxole-5-carbonylamino)butanoic acid

C12H14N2O5 — CID 70945719

IUPAC2-amino-4-(1,3-benzodioxole-5-carbonylamino)butanoic acid
SMILESNC(CCNC(=O)c1ccc2c(c1)OCO2)C(=O)O
InChIInChI=1S/C12H14N2O5/c13-8(12(16)17)3-4-14-11(15)7-1-2-9-10(5-7)19-6-18-9/h1-2,5,8H,3-4,6,13H2,(H,14,15)(H,16,17)
InChIKeyDSKLRMISVTWMEI-UHFFFAOYSA-N
MW266.25 g/mol
LogP-0.05
Rot. Bonds5

About 2-amino-4-(1,3-benzodioxole-5-carbonylamino)butanoic acid

2-amino-4-(1,3-benzodioxole-5-carbonylamino)butanoic acid (PubChem CID 70945719) has the molecular formula C12H14N2O5 and a molecular weight of 266.25 g/mol. Its IUPAC name is 2-amino-4-(1,3-benzodioxole-5-carbonylamino)butanoic acid.

Molecular Properties

Compound Name2-amino-4-(1,3-benzodioxole-5-carbonylamino)butanoic acid
PubChem CID70945719
Molecular FormulaC12H14N2O5
Molecular Weight266.25 g/mol
Exact Mass266.09
IUPAC Name2-amino-4-(1,3-benzodioxole-5-carbonylamino)butanoic acid
SMILESNC(CCNC(=O)c1ccc2c(c1)OCO2)C(=O)O
InChIInChI=1S/C12H14N2O5/c13-8(12(16)17)3-4-14-11(15)7-1-2-9-10(5-7)19-6-18-9/h1-2,5,8H,3-4,6,13H2,(H,14,15)(H,16,17)
InChIKeyDSKLRMISVTWMEI-UHFFFAOYSA-N
XLogP-0.05
TPSA110.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 5-0.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-amino-3-oxopropyl)-1,3-benzodioxole-5-carboxamide
CID 82083552
N-(3-aminobutyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 63254083
2-[(1,3-benzodioxole-5-carbonylamino)methyl]butanoic acid
CID 65217974
2-amino-3-[4-[2-[4-(1,3-benzodioxol-5-yl)phenyl]ethylcarbamoyl]phenyl]propanoic acid
CID 121454831
N-(4-bromopentyl)-1,3-benzodioxole-5-carboxamide
CID 114147566
N-[2-(dimethylamino)ethyl]-1,3-benzodioxole-5-carboxamide
CID 892533
2-[(1,3-benzodioxole-5-carbonylamino)methyl]-3-methylbutanoic acid
CID 65220302
N-(3-sulfamoylpropyl)-1,3-benzodioxole-5-carboxamide
CID 47336935
N-[3-(2,5-dimethylfuran-3-yl)-3-hydroxypropyl]-1,3-benzodioxole-5-carboxamide
CID 121133059
N-pent-4-ynyl-1,3-benzodioxole-5-carboxamide
CID 103708735
N-[4-(dimethylamino)butyl]-1,3-benzodioxole-5-carboxamide
CID 110463600
N-[2-(4-oxopentanoylamino)ethyl]-1,3-benzodioxole-5-carboxamide
CID 108542975

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(1,3-benzodioxole-5-carbonylamino)butanoic acid?
The IUPAC name of 2-amino-4-(1,3-benzodioxole-5-carbonylamino)butanoic acid (CID 70945719) is 2-amino-4-(1,3-benzodioxole-5-carbonylamino)butanoic acid.
What is the SMILES notation for 2-amino-4-(1,3-benzodioxole-5-carbonylamino)butanoic acid?
The canonical SMILES for 2-amino-4-(1,3-benzodioxole-5-carbonylamino)butanoic acid is NC(CCNC(=O)c1ccc2c(c1)OCO2)C(=O)O.
What is the InChIKey of 2-amino-4-(1,3-benzodioxole-5-carbonylamino)butanoic acid?
The InChIKey is DSKLRMISVTWMEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O5/c13-8(12(16)17)3-4-14-11(15)7-1-2-9-10(5-7)19-6-18-9/h1-2,5,8H,3-4,6,13H2,(H,14,15)(H,16,17).
What are the key properties of 2-amino-4-(1,3-benzodioxole-5-carbonylamino)butanoic acid?
2-amino-4-(1,3-benzodioxole-5-carbonylamino)butanoic acid has a molecular weight of 266.25 g/mol, XLogP of -0.05, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(1,3-benzodioxole-5-carbonylamino)butanoic acid is sourced from PubChem (CID 70945719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).