2-amino-3-(2,3-dihydro-1-benzofuran-5-yl)-3-oxopropanoic acid

C11H11NO4 — CID 116920551

IUPAC2-amino-3-(2,3-dihydro-1-benzofuran-5-yl)-3-oxopropanoic acid
SMILESNC(C(=O)O)C(=O)c1ccc2c(c1)CCO2
InChIInChI=1S/C11H11NO4/c12-9(11(14)15)10(13)7-1-2-8-6(5-7)3-4-16-8/h1-2,5,9H,3-4,12H2,(H,14,15)
InChIKeyJWDHOWDTRFOIHF-UHFFFAOYSA-N
MW221.21 g/mol
LogP0.22
Rot. Bonds3

About 2-amino-3-(2,3-dihydro-1-benzofuran-5-yl)-3-oxopropanoic acid

2-amino-3-(2,3-dihydro-1-benzofuran-5-yl)-3-oxopropanoic acid (PubChem CID 116920551) has the molecular formula C11H11NO4 and a molecular weight of 221.21 g/mol. Its IUPAC name is 2-amino-3-(2,3-dihydro-1-benzofuran-5-yl)-3-oxopropanoic acid.

Molecular Properties

Compound Name2-amino-3-(2,3-dihydro-1-benzofuran-5-yl)-3-oxopropanoic acid
PubChem CID116920551
Molecular FormulaC11H11NO4
Molecular Weight221.21 g/mol
Exact Mass221.07
IUPAC Name2-amino-3-(2,3-dihydro-1-benzofuran-5-yl)-3-oxopropanoic acid
SMILESNC(C(=O)O)C(=O)c1ccc2c(c1)CCO2
InChIInChI=1S/C11H11NO4/c12-9(11(14)15)10(13)7-1-2-8-6(5-7)3-4-16-8/h1-2,5,9H,3-4,12H2,(H,14,15)
InChIKeyJWDHOWDTRFOIHF-UHFFFAOYSA-N
XLogP0.22
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.21
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2,3-dihydro-1-benzofuran-5-carboxylic acid
CID 676583
(2R)-2-amino-2-(2,3-dihydro-1-benzofuran-5-yl)acetic acid
CID 93297974
(2S)-2-amino-2-(2,3-dihydro-1-benzofuran-5-yl)acetic acid
CID 66510589
2-cyclopropyl-1-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethanone
CID 103456024
3-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-3-oxopropanoic acid
CID 116918231
4-(3,4-dihydro-2H-chromen-6-yl)-2,3-dimethyl-4-oxobutanoic acid
CID 103500042
1-(2,3-dihydro-1-benzofuran-5-yl)-3-ethyl-2-hydroxypentan-1-one
CID 103458617
2-amino-1-(2,3-dihydro-1-benzofuran-5-yl)-5-methoxypentan-1-one
CID 116593778
3-(2,3-dihydro-1-benzofuran-5-yl)-3-oxo-2-phenylpropanenitrile
CID 60977430
(2S)-2-amino-3-(2,3-dihydro-1-benzofuran-5-yl)propanoic acid
CID 62717626
2,2-dichloro-1-(3,4-dihydro-2H-chromen-6-yl)ethanone
CID 116827170
N-(2-aminopropyl)-N-methyl-2,3-dihydro-1-benzofuran-5-carboxamide
CID 63755933

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(2,3-dihydro-1-benzofuran-5-yl)-3-oxopropanoic acid?
The IUPAC name of 2-amino-3-(2,3-dihydro-1-benzofuran-5-yl)-3-oxopropanoic acid (CID 116920551) is 2-amino-3-(2,3-dihydro-1-benzofuran-5-yl)-3-oxopropanoic acid.
What is the SMILES notation for 2-amino-3-(2,3-dihydro-1-benzofuran-5-yl)-3-oxopropanoic acid?
The canonical SMILES for 2-amino-3-(2,3-dihydro-1-benzofuran-5-yl)-3-oxopropanoic acid is NC(C(=O)O)C(=O)c1ccc2c(c1)CCO2.
What is the InChIKey of 2-amino-3-(2,3-dihydro-1-benzofuran-5-yl)-3-oxopropanoic acid?
The InChIKey is JWDHOWDTRFOIHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO4/c12-9(11(14)15)10(13)7-1-2-8-6(5-7)3-4-16-8/h1-2,5,9H,3-4,12H2,(H,14,15).
What are the key properties of 2-amino-3-(2,3-dihydro-1-benzofuran-5-yl)-3-oxopropanoic acid?
2-amino-3-(2,3-dihydro-1-benzofuran-5-yl)-3-oxopropanoic acid has a molecular weight of 221.21 g/mol, XLogP of 0.22, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(2,3-dihydro-1-benzofuran-5-yl)-3-oxopropanoic acid is sourced from PubChem (CID 116920551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).