3-amino-4-(1,3-benzodioxol-5-yl)-4-hydroxybutanoic acid

C11H13NO5 — CID 82348770

IUPAC3-amino-4-(1,3-benzodioxol-5-yl)-4-hydroxybutanoic acid
SMILESNC(CC(=O)O)C(O)c1ccc2c(c1)OCO2
InChIInChI=1S/C11H13NO5/c12-7(4-10(13)14)11(15)6-1-2-8-9(3-6)17-5-16-8/h1-3,7,11,15H,4-5,12H2,(H,13,14)
InChIKeyMFJLWKRJTHBELF-UHFFFAOYSA-N
MW239.23 g/mol
LogP0.25
Rot. Bonds4

About 3-amino-4-(1,3-benzodioxol-5-yl)-4-hydroxybutanoic acid

3-amino-4-(1,3-benzodioxol-5-yl)-4-hydroxybutanoic acid (PubChem CID 82348770) has the molecular formula C11H13NO5 and a molecular weight of 239.23 g/mol. Its IUPAC name is 3-amino-4-(1,3-benzodioxol-5-yl)-4-hydroxybutanoic acid.

Molecular Properties

Compound Name3-amino-4-(1,3-benzodioxol-5-yl)-4-hydroxybutanoic acid
PubChem CID82348770
Molecular FormulaC11H13NO5
Molecular Weight239.23 g/mol
Exact Mass239.08
IUPAC Name3-amino-4-(1,3-benzodioxol-5-yl)-4-hydroxybutanoic acid
SMILESNC(CC(=O)O)C(O)c1ccc2c(c1)OCO2
InChIInChI=1S/C11H13NO5/c12-7(4-10(13)14)11(15)6-1-2-8-9(3-6)17-5-16-8/h1-3,7,11,15H,4-5,12H2,(H,13,14)
InChIKeyMFJLWKRJTHBELF-UHFFFAOYSA-N
XLogP0.25
TPSA102.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.23
LogP ≤ 50.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,3R)-2-amino-3-(1,3-benzodioxol-5-yl)-3-hydroxypropanoic acid
CID 12792641
4-(1,3-benzodioxol-5-yl)-4-hydroxy-3-(2-methylpropylamino)butanoic acid
CID 82348765
3-(1,3-benzodioxol-5-yl)butanoic acid
CID 43211318
(1R,2R)-1,2-bis(1,3-benzodioxol-5-yl)ethane-1,2-diol
CID 11185720
3-(1,3-benzodioxol-5-yl)-3-(dimethylamino)propanoic acid
CID 64528353
(1S,2R)-2-amino-1-(1,3-benzodioxol-5-yl)propan-1-ol
CID 93258024
2-[1,3-benzodioxol-5-yl(hydroxy)methyl]butanoic acid
CID 62399238
methyl (2S)-2-amino-3-(1,3-benzodioxol-5-yl)-3-hydroxypropanoate
CID 70462401
5-amino-5-(1,3-benzodioxol-5-yl)pentanoic acid
CID 82367144
4-(1,3-benzodioxol-5-yl)-3-(butylamino)-4-hydroxybutanoic acid
CID 82348766
(2S)-2-amino-N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-methylbutanamide
CID 61178173
2,3-diamino-3-(1,3-benzodioxol-5-yl)propanoic acid
CID 22326283

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(1,3-benzodioxol-5-yl)-4-hydroxybutanoic acid?
The IUPAC name of 3-amino-4-(1,3-benzodioxol-5-yl)-4-hydroxybutanoic acid (CID 82348770) is 3-amino-4-(1,3-benzodioxol-5-yl)-4-hydroxybutanoic acid.
What is the SMILES notation for 3-amino-4-(1,3-benzodioxol-5-yl)-4-hydroxybutanoic acid?
The canonical SMILES for 3-amino-4-(1,3-benzodioxol-5-yl)-4-hydroxybutanoic acid is NC(CC(=O)O)C(O)c1ccc2c(c1)OCO2.
What is the InChIKey of 3-amino-4-(1,3-benzodioxol-5-yl)-4-hydroxybutanoic acid?
The InChIKey is MFJLWKRJTHBELF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO5/c12-7(4-10(13)14)11(15)6-1-2-8-9(3-6)17-5-16-8/h1-3,7,11,15H,4-5,12H2,(H,13,14).
What are the key properties of 3-amino-4-(1,3-benzodioxol-5-yl)-4-hydroxybutanoic acid?
3-amino-4-(1,3-benzodioxol-5-yl)-4-hydroxybutanoic acid has a molecular weight of 239.23 g/mol, XLogP of 0.25, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(1,3-benzodioxol-5-yl)-4-hydroxybutanoic acid is sourced from PubChem (CID 82348770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).