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

C12H13NO3 — CID 172529455

IUPAC(2S)-3-(1-benzofuran-3-yl)-2-(methylamino)propanoic acid
SMILESCN[C@@H](Cc1coc2ccccc12)C(=O)O
InChIInChI=1S/C12H13NO3/c1-13-10(12(14)15)6-8-7-16-11-5-3-2-4-9(8)11/h2-5,7,10,13H,6H2,1H3,(H,14,15)/t10-/m0/s1
InChIKeyOZXKKVCFJDCPKH-JTQLQIEISA-N
MW219.24 g/mol
LogP1.65
Rot. Bonds4

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

(2S)-3-(1-benzofuran-3-yl)-2-(methylamino)propanoic acid (PubChem CID 172529455) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is (2S)-3-(1-benzofuran-3-yl)-2-(methylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-(1-benzofuran-3-yl)-2-(methylamino)propanoic acid
PubChem CID172529455
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name(2S)-3-(1-benzofuran-3-yl)-2-(methylamino)propanoic acid
SMILESCN[C@@H](Cc1coc2ccccc12)C(=O)O
InChIInChI=1S/C12H13NO3/c1-13-10(12(14)15)6-8-7-16-11-5-3-2-4-9(8)11/h2-5,7,10,13H,6H2,1H3,(H,14,15)/t10-/m0/s1
InChIKeyOZXKKVCFJDCPKH-JTQLQIEISA-N
XLogP1.65
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(1-benzofuran-3-yl)-3-methylbutanoic acid
CID 116926807
4-(1-benzofuran-3-ylmethylamino)-2-methyl-4-oxobutanoic acid
CID 115165103
2-(1-benzofuran-3-ylmethylcarbamoyl)butanoic acid
CID 115185994
1-(1-benzofuran-3-yl)-3-methylbutan-2-one
CID 164836556
2-amino-3-(1-benzofuran-3-yl)propanamide
CID 116850913
(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoic acid
CID 159251038
CID 176726090
CID 176726090
2-[(1-benzofuran-3-ylmethylamino)methyl]-3-methylbutanoic acid
CID 115250348
(2S)-2-(methylamino)-3-phenylpropanoic acid
CID 6951135
(2R)-2-(methylamino)-3-(1-methylindol-3-yl)propanoic acid
CID 71052009
3-[1-benzofuran-3-ylmethylcarbamoyl(methyl)amino]-2-methylpropanoic acid
CID 122002286
3-(2-isocyanatopropyl)-1-benzofuran
CID 165358639

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(1-benzofuran-3-yl)-2-(methylamino)propanoic acid?
The IUPAC name of (2S)-3-(1-benzofuran-3-yl)-2-(methylamino)propanoic acid (CID 172529455) is (2S)-3-(1-benzofuran-3-yl)-2-(methylamino)propanoic acid.
What is the SMILES notation for (2S)-3-(1-benzofuran-3-yl)-2-(methylamino)propanoic acid?
The canonical SMILES for (2S)-3-(1-benzofuran-3-yl)-2-(methylamino)propanoic acid is CN[C@@H](Cc1coc2ccccc12)C(=O)O.
What is the InChIKey of (2S)-3-(1-benzofuran-3-yl)-2-(methylamino)propanoic acid?
The InChIKey is OZXKKVCFJDCPKH-JTQLQIEISA-N. The full InChI is InChI=1S/C12H13NO3/c1-13-10(12(14)15)6-8-7-16-11-5-3-2-4-9(8)11/h2-5,7,10,13H,6H2,1H3,(H,14,15)/t10-/m0/s1.
What are the key properties of (2S)-3-(1-benzofuran-3-yl)-2-(methylamino)propanoic acid?
(2S)-3-(1-benzofuran-3-yl)-2-(methylamino)propanoic acid has a molecular weight of 219.24 g/mol, XLogP of 1.65, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(1-benzofuran-3-yl)-2-(methylamino)propanoic acid is sourced from PubChem (CID 172529455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).