(2S)-2-amino-3-(1-benzofuran-3-yl)-2-methylpropanoic acid

C12H13NO3 — CID 121229043

IUPAC(2S)-2-amino-3-(1-benzofuran-3-yl)-2-methylpropanoic acid
SMILESC[C@](N)(Cc1coc2ccccc12)C(=O)O
InChIInChI=1S/C12H13NO3/c1-12(13,11(14)15)6-8-7-16-10-5-3-2-4-9(8)10/h2-5,7H,6,13H2,1H3,(H,14,15)/t12-/m0/s1
InChIKeyIZCSVKMFOGNYEB-LBPRGKRZSA-N
MW219.24 g/mol
LogP1.78
Rot. Bonds3

About (2S)-2-amino-3-(1-benzofuran-3-yl)-2-methylpropanoic acid

(2S)-2-amino-3-(1-benzofuran-3-yl)-2-methylpropanoic acid (PubChem CID 121229043) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is (2S)-2-amino-3-(1-benzofuran-3-yl)-2-methylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-(1-benzofuran-3-yl)-2-methylpropanoic acid
PubChem CID121229043
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name(2S)-2-amino-3-(1-benzofuran-3-yl)-2-methylpropanoic acid
SMILESC[C@](N)(Cc1coc2ccccc12)C(=O)O
InChIInChI=1S/C12H13NO3/c1-12(13,11(14)15)6-8-7-16-10-5-3-2-4-9(8)10/h2-5,7H,6,13H2,1H3,(H,14,15)/t12-/m0/s1
InChIKeyIZCSVKMFOGNYEB-LBPRGKRZSA-N
XLogP1.78
TPSA76.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
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

2-[2-(1-benzofuran-3-yl)ethyl-methylamino]-2-methylpropanoic acid
CID 115128171
2-[1-benzofuran-3-ylmethyl(ethyl)amino]-2-methylpropanoic acid
CID 80702675
3-(1-benzofuran-3-yl)-2-(4-chloropyrazol-1-yl)-2-methylpropanoic acid
CID 167820167
2-(1-benzofuran-3-yl)-N-methyl-N-phenylacetamide
CID 110856943
2-amino-3-(2-bromophenyl)-2-methylpropanoic acid
CID 53401931
2-(1-benzofuran-3-yl)-2-methylpropanoic acid
CID 84734012
1-(1-benzofuran-3-yl)-3-methylbutan-2-one
CID 164836556
(2R)-2-amino-2-methyl-3-phenylpropanoic acid
CID 7023409
1-amino-N-(1-benzofuran-3-ylmethyl)cyclopropane-1-carboxamide
CID 115189846
2-amino-1-(1-benzofuran-3-yl)-2-methylpropan-1-one
CID 116915418
4-(1-benzofuran-3-yl)-3-methylbutanoic acid
CID 116926807
3-(1-benzofuran-3-ylmethylamino)benzoic acid
CID 80701632

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(1-benzofuran-3-yl)-2-methylpropanoic acid?
The IUPAC name of (2S)-2-amino-3-(1-benzofuran-3-yl)-2-methylpropanoic acid (CID 121229043) is (2S)-2-amino-3-(1-benzofuran-3-yl)-2-methylpropanoic acid.
What is the SMILES notation for (2S)-2-amino-3-(1-benzofuran-3-yl)-2-methylpropanoic acid?
The canonical SMILES for (2S)-2-amino-3-(1-benzofuran-3-yl)-2-methylpropanoic acid is C[C@](N)(Cc1coc2ccccc12)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-(1-benzofuran-3-yl)-2-methylpropanoic acid?
The InChIKey is IZCSVKMFOGNYEB-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H13NO3/c1-12(13,11(14)15)6-8-7-16-10-5-3-2-4-9(8)10/h2-5,7H,6,13H2,1H3,(H,14,15)/t12-/m0/s1.
What are the key properties of (2S)-2-amino-3-(1-benzofuran-3-yl)-2-methylpropanoic acid?
(2S)-2-amino-3-(1-benzofuran-3-yl)-2-methylpropanoic acid has a molecular weight of 219.24 g/mol, XLogP of 1.78, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(1-benzofuran-3-yl)-2-methylpropanoic acid is sourced from PubChem (CID 121229043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).