(2S)-2-amino-4-(1-benzofuran-5-yl)butanoic acid

C12H13NO3 — CID 168737389

IUPAC(2S)-2-amino-4-(1-benzofuran-5-yl)butanoic acid
SMILESN[C@@H](CCc1ccc2occc2c1)C(=O)O
InChIInChI=1S/C12H13NO3/c13-10(12(14)15)3-1-8-2-4-11-9(7-8)5-6-16-11/h2,4-7,10H,1,3,13H2,(H,14,15)/t10-/m0/s1
InChIKeyHQCMHVHDCVPHJJ-JTQLQIEISA-N
MW219.24 g/mol
LogP1.78
Rot. Bonds4

About (2S)-2-amino-4-(1-benzofuran-5-yl)butanoic acid

(2S)-2-amino-4-(1-benzofuran-5-yl)butanoic acid (PubChem CID 168737389) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is (2S)-2-amino-4-(1-benzofuran-5-yl)butanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-(1-benzofuran-5-yl)butanoic acid
PubChem CID168737389
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name(2S)-2-amino-4-(1-benzofuran-5-yl)butanoic acid
SMILESN[C@@H](CCc1ccc2occc2c1)C(=O)O
InChIInChI=1S/C12H13NO3/c13-10(12(14)15)3-1-8-2-4-11-9(7-8)5-6-16-11/h2,4-7,10H,1,3,13H2,(H,14,15)/t10-/m0/s1
InChIKeyHQCMHVHDCVPHJJ-JTQLQIEISA-N
XLogP1.78
TPSA76.46 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 ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(1-benzofuran-5-yl)butan-2-one
CID 70511812
1,7-bis(1-benzofuran-5-yl)heptane-3,5-dione
CID 58234278
methyl 2-amino-3-(1-benzofuran-5-yl)propanoate
CID 170883536
3-(1-benzofuran-5-yl)-1-phenylpropan-1-one
CID 140968669
1-benzofuran-5-ylmethanamine
CID 2795182
(2R)-2-amino-4-(4-iodophenyl)butanoic acid
CID 172894210
2-amino-4-(3-hydroxyphenyl)butanoic acid
CID 55252577
(2R)-2-amino-4-(4-methoxyphenyl)butanoic acid
CID 18394844
(2S)-2-amino-4-phenylbutanoic acid;bohrium
CID 59366799
2-amino-4-thiophen-3-ylbutanoic acid
CID 18951372
2-(1-benzofuran-5-yl)-N-methylethanamine
CID 168924293
2-(1-benzofuran-5-yl)-2-hydroxyacetic acid
CID 82403049

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-(1-benzofuran-5-yl)butanoic acid?
The IUPAC name of (2S)-2-amino-4-(1-benzofuran-5-yl)butanoic acid (CID 168737389) is (2S)-2-amino-4-(1-benzofuran-5-yl)butanoic acid.
What is the SMILES notation for (2S)-2-amino-4-(1-benzofuran-5-yl)butanoic acid?
The canonical SMILES for (2S)-2-amino-4-(1-benzofuran-5-yl)butanoic acid is N[C@@H](CCc1ccc2occc2c1)C(=O)O.
What is the InChIKey of (2S)-2-amino-4-(1-benzofuran-5-yl)butanoic acid?
The InChIKey is HQCMHVHDCVPHJJ-JTQLQIEISA-N. The full InChI is InChI=1S/C12H13NO3/c13-10(12(14)15)3-1-8-2-4-11-9(7-8)5-6-16-11/h2,4-7,10H,1,3,13H2,(H,14,15)/t10-/m0/s1.
What are the key properties of (2S)-2-amino-4-(1-benzofuran-5-yl)butanoic acid?
(2S)-2-amino-4-(1-benzofuran-5-yl)butanoic acid has a molecular weight of 219.24 g/mol, XLogP of 1.78, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-(1-benzofuran-5-yl)butanoic acid is sourced from PubChem (CID 168737389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).