(2S)-2-amino-3-[4-(1-benzofuran-2-yl)phenyl]propanoic acid

C17H15NO3 — CID 68534596

IUPAC(2S)-2-amino-3-[4-(1-benzofuran-2-yl)phenyl]propanoic acid
SMILESN[C@@H](Cc1ccc(-c2cc3ccccc3o2)cc1)C(=O)O
InChIInChI=1S/C17H15NO3/c18-14(17(19)20)9-11-5-7-12(8-6-11)16-10-13-3-1-2-4-15(13)21-16/h1-8,10,14H,9,18H2,(H,19,20)/t14-/m0/s1
InChIKeyBUDCVTDZMXAYTL-AWEZNQCLSA-N
MW281.31 g/mol
LogP3.05
Rot. Bonds4

About (2S)-2-amino-3-[4-(1-benzofuran-2-yl)phenyl]propanoic acid

(2S)-2-amino-3-[4-(1-benzofuran-2-yl)phenyl]propanoic acid (PubChem CID 68534596) has the molecular formula C17H15NO3 and a molecular weight of 281.31 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-(1-benzofuran-2-yl)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[4-(1-benzofuran-2-yl)phenyl]propanoic acid
PubChem CID68534596
Molecular FormulaC17H15NO3
Molecular Weight281.31 g/mol
Exact Mass281.11
IUPAC Name(2S)-2-amino-3-[4-(1-benzofuran-2-yl)phenyl]propanoic acid
SMILESN[C@@H](Cc1ccc(-c2cc3ccccc3o2)cc1)C(=O)O
InChIInChI=1S/C17H15NO3/c18-14(17(19)20)9-11-5-7-12(8-6-11)16-10-13-3-1-2-4-15(13)21-16/h1-8,10,14H,9,18H2,(H,19,20)/t14-/m0/s1
InChIKeyBUDCVTDZMXAYTL-AWEZNQCLSA-N
XLogP3.05
TPSA76.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-3-(4-naphthalen-2-ylphenyl)propanoic acid
CID 66662980
(2S)-2-amino-3-[4-(4-phenylphenyl)phenyl]propanoic acid;hydrochloride
CID 70131876
(2S)-2-amino-3-phenylpropanoic acid;niobium
CID 175055112
(2R)-3-[4-(1-benzofuran-2-yl)phenyl]-2-[(2,4-dichlorobenzoyl)-methylamino]propanoic acid
CID 59121721
2-[4-(1-benzofuran-2-yl)phenyl]ethanamine
CID 110282118
(2S)-2-amino-3-((613C)cyclohexatrienyl)propanoic acid
CID 66995721
(2R)-3-phenyl-2-[[2-(2-phenyl-1-benzofuran-5-yl)acetyl]amino]propanoic acid
CID 91090648
(2S)-2-amino-3-phenylpropanoic acid;1,1'-biphenyl
CID 67133421
(2S)-2-amino-3-phenylpropanoic acid;azane
CID 163512949
(2S)-2-amino-3-phenylpropanoic acid;λ2-stannane
CID 175107963
(2S)-2-amino-3-phenylpropanoic acid;astatane
CID 174857071
(2S)-2-amino-3-phenylpropanoic acid;aniline
CID 159455369

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[4-(1-benzofuran-2-yl)phenyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[4-(1-benzofuran-2-yl)phenyl]propanoic acid (CID 68534596) is (2S)-2-amino-3-[4-(1-benzofuran-2-yl)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[4-(1-benzofuran-2-yl)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[4-(1-benzofuran-2-yl)phenyl]propanoic acid is N[C@@H](Cc1ccc(-c2cc3ccccc3o2)cc1)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[4-(1-benzofuran-2-yl)phenyl]propanoic acid?
The InChIKey is BUDCVTDZMXAYTL-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H15NO3/c18-14(17(19)20)9-11-5-7-12(8-6-11)16-10-13-3-1-2-4-15(13)21-16/h1-8,10,14H,9,18H2,(H,19,20)/t14-/m0/s1.
What are the key properties of (2S)-2-amino-3-[4-(1-benzofuran-2-yl)phenyl]propanoic acid?
(2S)-2-amino-3-[4-(1-benzofuran-2-yl)phenyl]propanoic acid has a molecular weight of 281.31 g/mol, XLogP of 3.05, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[4-(1-benzofuran-2-yl)phenyl]propanoic acid is sourced from PubChem (CID 68534596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).