2-amino-3-(1-benzofuran-3-yl)-3-(methylamino)propanoic acid

C12H14N2O3 — CID 116957427

IUPAC2-amino-3-(1-benzofuran-3-yl)-3-(methylamino)propanoic acid
SMILESCNC(c1coc2ccccc12)C(N)C(=O)O
InChIInChI=1S/C12H14N2O3/c1-14-11(10(13)12(15)16)8-6-17-9-5-3-2-4-7(8)9/h2-6,10-11,14H,13H2,1H3,(H,15,16)
InChIKeyQCRCOJRCAOQTOQ-UHFFFAOYSA-N
MW234.25 g/mol
LogP1.11
Rot. Bonds4

About 2-amino-3-(1-benzofuran-3-yl)-3-(methylamino)propanoic acid

2-amino-3-(1-benzofuran-3-yl)-3-(methylamino)propanoic acid (PubChem CID 116957427) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is 2-amino-3-(1-benzofuran-3-yl)-3-(methylamino)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(1-benzofuran-3-yl)-3-(methylamino)propanoic acid
PubChem CID116957427
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Name2-amino-3-(1-benzofuran-3-yl)-3-(methylamino)propanoic acid
SMILESCNC(c1coc2ccccc12)C(N)C(=O)O
InChIInChI=1S/C12H14N2O3/c1-14-11(10(13)12(15)16)8-6-17-9-5-3-2-4-7(8)9/h2-6,10-11,14H,13H2,1H3,(H,15,16)
InChIKeyQCRCOJRCAOQTOQ-UHFFFAOYSA-N
XLogP1.11
TPSA88.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-benzofuran-3-yl(methylamino)methyl]butanoic acid
CID 116959746
1-amino-1-(1-benzofuran-3-yl)propan-2-one
CID 55273195
1-benzofuran-3-yl(methoxy)methanamine
CID 116947357
[(R)-1-benzofuran-3-yl(phenyl)methyl]urea
CID 871475
1-[1-benzofuran-3-yl(methylamino)methyl]cyclobutane-1-carboxylic acid
CID 116958973
4-amino-4-(1-benzofuran-3-yl)butan-2-one
CID 116940622
(2S)-3-(1-benzofuran-3-yl)-2-(methylamino)propanoic acid
CID 172529455
2-amino-2-(1-benzofuran-3-yl)-N-methylacetohydrazide
CID 116849007
1-[amino(1-benzofuran-3-yl)methyl]cyclopropane-1-carboxylic acid
CID 116943154
1-(1-benzofuran-3-yl)-2,2,2-trifluoro-N-methylethanamine
CID 116961416
methyl 1-[amino(1-benzofuran-3-yl)methyl]cyclopropane-1-carboxylate
CID 116944424
(2R)-2-(1-benzofuran-3-ylamino)propanoic acid
CID 142768973

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(1-benzofuran-3-yl)-3-(methylamino)propanoic acid?
The IUPAC name of 2-amino-3-(1-benzofuran-3-yl)-3-(methylamino)propanoic acid (CID 116957427) is 2-amino-3-(1-benzofuran-3-yl)-3-(methylamino)propanoic acid.
What is the SMILES notation for 2-amino-3-(1-benzofuran-3-yl)-3-(methylamino)propanoic acid?
The canonical SMILES for 2-amino-3-(1-benzofuran-3-yl)-3-(methylamino)propanoic acid is CNC(c1coc2ccccc12)C(N)C(=O)O.
What is the InChIKey of 2-amino-3-(1-benzofuran-3-yl)-3-(methylamino)propanoic acid?
The InChIKey is QCRCOJRCAOQTOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3/c1-14-11(10(13)12(15)16)8-6-17-9-5-3-2-4-7(8)9/h2-6,10-11,14H,13H2,1H3,(H,15,16).
What are the key properties of 2-amino-3-(1-benzofuran-3-yl)-3-(methylamino)propanoic acid?
2-amino-3-(1-benzofuran-3-yl)-3-(methylamino)propanoic acid has a molecular weight of 234.25 g/mol, XLogP of 1.11, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(1-benzofuran-3-yl)-3-(methylamino)propanoic acid is sourced from PubChem (CID 116957427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).