3-(1,3-benzodioxol-5-ylamino)-2-methylbutanoic acid

C12H15NO4 — CID 79391403

IUPAC3-(1,3-benzodioxol-5-ylamino)-2-methylbutanoic acid
SMILESCC(Nc1ccc2c(c1)OCO2)C(C)C(=O)O
InChIInChI=1S/C12H15NO4/c1-7(12(14)15)8(2)13-9-3-4-10-11(5-9)17-6-16-10/h3-5,7-8,13H,6H2,1-2H3,(H,14,15)
InChIKeyWUZYTFUBHIHMCF-UHFFFAOYSA-N
MW237.25 g/mol
LogP1.94
Rot. Bonds4

About 3-(1,3-benzodioxol-5-ylamino)-2-methylbutanoic acid

3-(1,3-benzodioxol-5-ylamino)-2-methylbutanoic acid (PubChem CID 79391403) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylamino)-2-methylbutanoic acid.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylamino)-2-methylbutanoic acid
PubChem CID79391403
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Name3-(1,3-benzodioxol-5-ylamino)-2-methylbutanoic acid
SMILESCC(Nc1ccc2c(c1)OCO2)C(C)C(=O)O
InChIInChI=1S/C12H15NO4/c1-7(12(14)15)8(2)13-9-3-4-10-11(5-9)17-6-16-10/h3-5,7-8,13H,6H2,1-2H3,(H,14,15)
InChIKeyWUZYTFUBHIHMCF-UHFFFAOYSA-N
XLogP1.94
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

methyl 3-(1,3-benzodioxol-5-ylamino)-2-methylbutanoate
CID 79391404
2-(1,3-benzodioxol-5-ylamino)-5-methylhexanoic acid
CID 5230063
(2R)-2-(1,3-benzodioxol-5-ylamino)-N-benzylpropanamide
CID 40680582
(2R)-N-(1,3-benzodioxol-5-yl)-2-hydroxypropanamide
CID 94681442
2-(1,3-benzodioxol-5-ylamino)-N-(3-methylbutyl)propanamide
CID 43112699
(2S)-2-amino-N-(1,3-benzodioxol-5-yl)propanamide
CID 22690584
5-(1,3-benzodioxol-5-yl)-2,3-dimethylpentanoic acid
CID 79729013
3-(1,3-benzodioxol-5-ylcarbamoylamino)-2-methylpropanoic acid
CID 62669555
(2S)-2-(1,3-benzodioxol-5-ylamino)-N-[(2R)-4-phenylbutan-2-yl]propanamide
CID 51969580
N-(1,3-benzodioxol-5-yl)-2-methoxypropanamide
CID 47299436
(2S)-2-(1,3-benzodioxol-5-ylamino)-N-(2,2,2-trifluoroethyl)propanamide
CID 40940064
(2S)-2-(1,3-benzodioxol-5-ylamino)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propan-1-one
CID 25360336

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylamino)-2-methylbutanoic acid?
The IUPAC name of 3-(1,3-benzodioxol-5-ylamino)-2-methylbutanoic acid (CID 79391403) is 3-(1,3-benzodioxol-5-ylamino)-2-methylbutanoic acid.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylamino)-2-methylbutanoic acid?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylamino)-2-methylbutanoic acid is CC(Nc1ccc2c(c1)OCO2)C(C)C(=O)O.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylamino)-2-methylbutanoic acid?
The InChIKey is WUZYTFUBHIHMCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4/c1-7(12(14)15)8(2)13-9-3-4-10-11(5-9)17-6-16-10/h3-5,7-8,13H,6H2,1-2H3,(H,14,15).
What are the key properties of 3-(1,3-benzodioxol-5-ylamino)-2-methylbutanoic acid?
3-(1,3-benzodioxol-5-ylamino)-2-methylbutanoic acid has a molecular weight of 237.25 g/mol, XLogP of 1.94, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-ylamino)-2-methylbutanoic acid is sourced from PubChem (CID 79391403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).