2-amino-3-(4H-1,3-benzodioxin-7-yl)propanoic acid

C11H13NO4 — CID 82392055

IUPAC2-amino-3-(4H-1,3-benzodioxin-7-yl)propanoic acid
SMILESNC(Cc1ccc2c(c1)OCOC2)C(=O)O
InChIInChI=1S/C11H13NO4/c12-9(11(13)14)3-7-1-2-8-5-15-6-16-10(8)4-7/h1-2,4,9H,3,5-6,12H2,(H,13,14)
InChIKeyVJQKKRFDJKIHRG-UHFFFAOYSA-N
MW223.23 g/mol
LogP0.51
Rot. Bonds3

About 2-amino-3-(4H-1,3-benzodioxin-7-yl)propanoic acid

2-amino-3-(4H-1,3-benzodioxin-7-yl)propanoic acid (PubChem CID 82392055) has the molecular formula C11H13NO4 and a molecular weight of 223.23 g/mol. Its IUPAC name is 2-amino-3-(4H-1,3-benzodioxin-7-yl)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(4H-1,3-benzodioxin-7-yl)propanoic acid
PubChem CID82392055
Molecular FormulaC11H13NO4
Molecular Weight223.23 g/mol
Exact Mass223.08
IUPAC Name2-amino-3-(4H-1,3-benzodioxin-7-yl)propanoic acid
SMILESNC(Cc1ccc2c(c1)OCOC2)C(=O)O
InChIInChI=1S/C11H13NO4/c12-9(11(13)14)3-7-1-2-8-5-15-6-16-10(8)4-7/h1-2,4,9H,3,5-6,12H2,(H,13,14)
InChIKeyVJQKKRFDJKIHRG-UHFFFAOYSA-N
XLogP0.51
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-3-(2,2-dimethyl-3H-1-benzofuran-6-yl)propanoic acid
CID 82389430
4H-1,3-benzodioxin-7-ylmethanol
CID 55255556
(2S)-2-amino-3-(2,3-dihydro-1-benzofuran-5-yl)propanoic acid
CID 62717626
2-amino-3-(2-hydroxy-2,3-dihydro-1H-inden-5-yl)propanoic acid
CID 163969810
2-amino-3-(1,3-benzodioxol-5-yl)propanoyl chloride;hydrochloride
CID 21438828
2-amino-3-[3,4-bis(carboxymethyl)phenyl]propanoic acid;hydrochloride
CID 138399318
(2S)-2-amino-3-[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]propanoic acid
CID 172529875
2-amino-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)propanoic acid
CID 117376321
2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;hydrate
CID 77239806
2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;hydrochloride
CID 66974739
CID 175932180
CID 175932180
(2R)-2-amino-3-(3,4-dimethylphenyl)propanoic acid
CID 56845605

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(4H-1,3-benzodioxin-7-yl)propanoic acid?
The IUPAC name of 2-amino-3-(4H-1,3-benzodioxin-7-yl)propanoic acid (CID 82392055) is 2-amino-3-(4H-1,3-benzodioxin-7-yl)propanoic acid.
What is the SMILES notation for 2-amino-3-(4H-1,3-benzodioxin-7-yl)propanoic acid?
The canonical SMILES for 2-amino-3-(4H-1,3-benzodioxin-7-yl)propanoic acid is NC(Cc1ccc2c(c1)OCOC2)C(=O)O.
What is the InChIKey of 2-amino-3-(4H-1,3-benzodioxin-7-yl)propanoic acid?
The InChIKey is VJQKKRFDJKIHRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4/c12-9(11(13)14)3-7-1-2-8-5-15-6-16-10(8)4-7/h1-2,4,9H,3,5-6,12H2,(H,13,14).
What are the key properties of 2-amino-3-(4H-1,3-benzodioxin-7-yl)propanoic acid?
2-amino-3-(4H-1,3-benzodioxin-7-yl)propanoic acid has a molecular weight of 223.23 g/mol, XLogP of 0.51, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(4H-1,3-benzodioxin-7-yl)propanoic acid is sourced from PubChem (CID 82392055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).