2-(1,3-benzodioxole-5-carbonylamino)-2-[(4-hydroxyphenyl)methyl]butanoic acid

C19H19NO6 — CID 69495896

IUPAC2-(1,3-benzodioxole-5-carbonylamino)-2-[(4-hydroxyphenyl)methyl]butanoic acid
SMILESCCC(Cc1ccc(O)cc1)(NC(=O)c1ccc2c(c1)OCO2)C(=O)O
InChIInChI=1S/C19H19NO6/c1-2-19(18(23)24,10-12-3-6-14(21)7-4-12)20-17(22)13-5-8-15-16(9-13)26-11-25-15/h3-9,21H,2,10-11H2,1H3,(H,20,22)(H,23,24)
InChIKeyNDRVAZWFBJYKJE-UHFFFAOYSA-N
MW357.36 g/mol
LogP2.33
Rot. Bonds6

About 2-(1,3-benzodioxole-5-carbonylamino)-2-[(4-hydroxyphenyl)methyl]butanoic acid

2-(1,3-benzodioxole-5-carbonylamino)-2-[(4-hydroxyphenyl)methyl]butanoic acid (PubChem CID 69495896) has the molecular formula C19H19NO6 and a molecular weight of 357.36 g/mol. Its IUPAC name is 2-(1,3-benzodioxole-5-carbonylamino)-2-[(4-hydroxyphenyl)methyl]butanoic acid.

Molecular Properties

Compound Name2-(1,3-benzodioxole-5-carbonylamino)-2-[(4-hydroxyphenyl)methyl]butanoic acid
PubChem CID69495896
Molecular FormulaC19H19NO6
Molecular Weight357.36 g/mol
Exact Mass357.12
IUPAC Name2-(1,3-benzodioxole-5-carbonylamino)-2-[(4-hydroxyphenyl)methyl]butanoic acid
SMILESCCC(Cc1ccc(O)cc1)(NC(=O)c1ccc2c(c1)OCO2)C(=O)O
InChIInChI=1S/C19H19NO6/c1-2-19(18(23)24,10-12-3-6-14(21)7-4-12)20-17(22)13-5-8-15-16(9-13)26-11-25-15/h3-9,21H,2,10-11H2,1H3,(H,20,22)(H,23,24)
InChIKeyNDRVAZWFBJYKJE-UHFFFAOYSA-N
XLogP2.33
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.36
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-(1,3-benzodioxole-5-carbonylamino)-2-[(4-hydroxyphenyl)methyl]butanoic 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

N-(1-bromo-2-methylbutan-2-yl)-1,3-benzodioxole-5-carboxamide
CID 114314347
N-(2-phenylpropan-2-yl)-1,3-benzodioxole-5-carboxamide
CID 113091743
2-(1,3-benzodioxol-5-ylcarbamoylamino)-2-ethylbutanoic acid
CID 79814694
N-(1,1-diphenylethyl)-1,3-benzodioxole-5-carboxamide
CID 56522895
2-(cyclohexylamino)-2-[(4-hydroxyphenyl)methyl]butanoic acid
CID 69495970
2-(1,3-benzodioxol-5-ylmethoxy)-2-methylbutanoic acid
CID 131871962
3-(1,3-benzodioxole-5-carbonylamino)-2-hydroxy-2-methylpropanoic acid
CID 66172397
methyl 2-(1,3-benzodioxole-5-carbonylamino)acetate;hydrochloride
CID 139769422
N-[1-(3,5-dimethylphenyl)-2-methyl-1-oxopropan-2-yl]-1,3-benzodioxole-5-carboxamide
CID 11782753
N'-(1,3-benzodioxole-5-carbonyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 9401431
2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-methylpentanoic acid
CID 43619133
2-[(4-aminobenzoyl)amino]-2-ethylbutanoic acid
CID 142416078

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxole-5-carbonylamino)-2-[(4-hydroxyphenyl)methyl]butanoic acid?
The IUPAC name of 2-(1,3-benzodioxole-5-carbonylamino)-2-[(4-hydroxyphenyl)methyl]butanoic acid (CID 69495896) is 2-(1,3-benzodioxole-5-carbonylamino)-2-[(4-hydroxyphenyl)methyl]butanoic acid.
What is the SMILES notation for 2-(1,3-benzodioxole-5-carbonylamino)-2-[(4-hydroxyphenyl)methyl]butanoic acid?
The canonical SMILES for 2-(1,3-benzodioxole-5-carbonylamino)-2-[(4-hydroxyphenyl)methyl]butanoic acid is CCC(Cc1ccc(O)cc1)(NC(=O)c1ccc2c(c1)OCO2)C(=O)O.
What is the InChIKey of 2-(1,3-benzodioxole-5-carbonylamino)-2-[(4-hydroxyphenyl)methyl]butanoic acid?
The InChIKey is NDRVAZWFBJYKJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO6/c1-2-19(18(23)24,10-12-3-6-14(21)7-4-12)20-17(22)13-5-8-15-16(9-13)26-11-25-15/h3-9,21H,2,10-11H2,1H3,(H,20,22)(H,23,24).
What are the key properties of 2-(1,3-benzodioxole-5-carbonylamino)-2-[(4-hydroxyphenyl)methyl]butanoic acid?
2-(1,3-benzodioxole-5-carbonylamino)-2-[(4-hydroxyphenyl)methyl]butanoic acid has a molecular weight of 357.36 g/mol, XLogP of 2.33, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxole-5-carbonylamino)-2-[(4-hydroxyphenyl)methyl]butanoic acid is sourced from PubChem (CID 69495896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).