2-(1,3-benzodioxol-5-ylcarbamoylamino)-3-(4-hydroxyphenyl)propanoic acid

C17H16N2O6 — CID 23018483

IUPAC2-(1,3-benzodioxol-5-ylcarbamoylamino)-3-(4-hydroxyphenyl)propanoic acid
SMILESO=C(Nc1ccc2c(c1)OCO2)NC(Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C17H16N2O6/c20-12-4-1-10(2-5-12)7-13(16(21)22)19-17(23)18-11-3-6-14-15(8-11)25-9-24-14/h1-6,8,13,20H,7,9H2,(H,21,22)(H2,18,19,23)
InChIKeyXLQZIGOYRURJLL-UHFFFAOYSA-N
MW344.32 g/mol
LogP1.94
Rot. Bonds5

About 2-(1,3-benzodioxol-5-ylcarbamoylamino)-3-(4-hydroxyphenyl)propanoic acid

2-(1,3-benzodioxol-5-ylcarbamoylamino)-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 23018483) has the molecular formula C17H16N2O6 and a molecular weight of 344.32 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylcarbamoylamino)-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylcarbamoylamino)-3-(4-hydroxyphenyl)propanoic acid
PubChem CID23018483
Molecular FormulaC17H16N2O6
Molecular Weight344.32 g/mol
Exact Mass344.10
IUPAC Name2-(1,3-benzodioxol-5-ylcarbamoylamino)-3-(4-hydroxyphenyl)propanoic acid
SMILESO=C(Nc1ccc2c(c1)OCO2)NC(Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C17H16N2O6/c20-12-4-1-10(2-5-12)7-13(16(21)22)19-17(23)18-11-3-6-14-15(8-11)25-9-24-14/h1-6,8,13,20H,7,9H2,(H,21,22)(H2,18,19,23)
InChIKeyXLQZIGOYRURJLL-UHFFFAOYSA-N
XLogP1.94
TPSA117.12 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.32
LogP ≤ 51.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-(1,3-benzodioxol-5-ylcarbamoylamino)pentanoic acid
CID 107565829
1-(1,3-benzodioxol-5-yl)-3-(4-hydroxyphenyl)urea
CID 14545057
1-(1,3-benzodioxol-5-yl)-3-[1,3-bis(4-fluorophenyl)propan-2-yl]urea
CID 46286172
(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-3-hydroxypropanoic acid
CID 80753547
(2S)-3-(4-hydroxyphenyl)-2-[(3-methylphenyl)carbamoylamino]propanoic acid
CID 135183756
2-(1,3-benzodioxol-5-ylcarbamoylamino)-3-(6-fluoro-1H-indol-3-yl)propanoic acid
CID 102554220
1-(1,3-benzodioxol-5-yl)-3-pentan-3-ylurea
CID 47132811
1-(1,3-benzodioxol-5-yl)-3-(dicyclopropylmethyl)urea
CID 47141802
3-(1,3-benzodioxol-5-yl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 13232594
(2R)-2-(1,3-benzodioxol-5-ylcarbamoylamino)-3,3-dimethylbutanoic acid
CID 103927435
3-(1,3-benzodioxol-5-ylcarbamoylamino)-2-methylpropanoic acid
CID 62669555
(2R)-3-(4-hydroxyphenyl)-2-(methylcarbamoylamino)propanoic acid
CID 104904497

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylcarbamoylamino)-3-(4-hydroxyphenyl)propanoic acid?
The IUPAC name of 2-(1,3-benzodioxol-5-ylcarbamoylamino)-3-(4-hydroxyphenyl)propanoic acid (CID 23018483) is 2-(1,3-benzodioxol-5-ylcarbamoylamino)-3-(4-hydroxyphenyl)propanoic acid.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylcarbamoylamino)-3-(4-hydroxyphenyl)propanoic acid?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylcarbamoylamino)-3-(4-hydroxyphenyl)propanoic acid is O=C(Nc1ccc2c(c1)OCO2)NC(Cc1ccc(O)cc1)C(=O)O.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylcarbamoylamino)-3-(4-hydroxyphenyl)propanoic acid?
The InChIKey is XLQZIGOYRURJLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O6/c20-12-4-1-10(2-5-12)7-13(16(21)22)19-17(23)18-11-3-6-14-15(8-11)25-9-24-14/h1-6,8,13,20H,7,9H2,(H,21,22)(H2,18,19,23).
What are the key properties of 2-(1,3-benzodioxol-5-ylcarbamoylamino)-3-(4-hydroxyphenyl)propanoic acid?
2-(1,3-benzodioxol-5-ylcarbamoylamino)-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 344.32 g/mol, XLogP of 1.94, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylcarbamoylamino)-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 23018483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).