(2S)-2-[methyl-[3-(1-phenyl-3H-2-benzofuran-1-yl)propyl]amino]propanoic acid

C21H25NO3 — CID 142659717

IUPAC(2S)-2-[methyl-[3-(1-phenyl-3H-2-benzofuran-1-yl)propyl]amino]propanoic acid
SMILESC[C@@H](C(=O)O)N(C)CCCC1(c2ccccc2)OCc2ccccc21
InChIInChI=1S/C21H25NO3/c1-16(20(23)24)22(2)14-8-13-21(18-10-4-3-5-11-18)19-12-7-6-9-17(19)15-25-21/h3-7,9-12,16H,8,13-15H2,1-2H3,(H,23,24)/t16-,21?/m0/s1
InChIKeyDLUZBPPSJXKJGM-BJQOMGFOSA-N
MW339.44 g/mol
LogP3.65
Rot. Bonds7

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

(2S)-2-[methyl-[3-(1-phenyl-3H-2-benzofuran-1-yl)propyl]amino]propanoic acid (PubChem CID 142659717) has the molecular formula C21H25NO3 and a molecular weight of 339.44 g/mol. Its IUPAC name is (2S)-2-[methyl-[3-(1-phenyl-3H-2-benzofuran-1-yl)propyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[methyl-[3-(1-phenyl-3H-2-benzofuran-1-yl)propyl]amino]propanoic acid
PubChem CID142659717
Molecular FormulaC21H25NO3
Molecular Weight339.44 g/mol
Exact Mass339.18
IUPAC Name(2S)-2-[methyl-[3-(1-phenyl-3H-2-benzofuran-1-yl)propyl]amino]propanoic acid
SMILESC[C@@H](C(=O)O)N(C)CCCC1(c2ccccc2)OCc2ccccc21
InChIInChI=1S/C21H25NO3/c1-16(20(23)24)22(2)14-8-13-21(18-10-4-3-5-11-18)19-12-7-6-9-17(19)15-25-21/h3-7,9-12,16H,8,13-15H2,1-2H3,(H,23,24)/t16-,21?/m0/s1
InChIKeyDLUZBPPSJXKJGM-BJQOMGFOSA-N
XLogP3.65
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-[1-(4-fluorophenyl)-5-(trifluoromethyl)-3H-2-benzofuran-1-yl]propyl-methylamino]propanoic acid
CID 11166179
1-[3-(dimethylamino)propyl]-1-phenyl-3H-2-benzofuran-5-carbonitrile;oxalic acid
CID 46781134
ethyl 2-[methyl-[3-[1-[3-(trifluoromethyl)phenyl]-3H-2-benzofuran-1-yl]propyl]amino]acetate
CID 68629942
carbonic acid;(1S)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile
CID 175400257
1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carboxamide
CID 10193515
1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile;N,N-dimethyl-1-(1-phenyl-3H-2-benzofuran-1-yl)propan-1-amine
CID 70050433
[1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-yl] trifluoromethanesulfonate
CID 15475393
ethyl (1R)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carboxylate
CID 45257357
3-[(1S)-5-chloro-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine
CID 11382036
2-[3-[6-chloro-1-(4-fluoro-3-methylphenyl)-3H-2-benzofuran-1-yl]propyl-methylamino]acetic acid
CID 11474816
3-[1-(4-fluorophenyl)-5-(hydroperoxymethyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine
CID 22956602
3-[5-bromo-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine;hydrobromide
CID 71587748

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[methyl-[3-(1-phenyl-3H-2-benzofuran-1-yl)propyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[methyl-[3-(1-phenyl-3H-2-benzofuran-1-yl)propyl]amino]propanoic acid (CID 142659717) is (2S)-2-[methyl-[3-(1-phenyl-3H-2-benzofuran-1-yl)propyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[methyl-[3-(1-phenyl-3H-2-benzofuran-1-yl)propyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[methyl-[3-(1-phenyl-3H-2-benzofuran-1-yl)propyl]amino]propanoic acid is C[C@@H](C(=O)O)N(C)CCCC1(c2ccccc2)OCc2ccccc21.
What is the InChIKey of (2S)-2-[methyl-[3-(1-phenyl-3H-2-benzofuran-1-yl)propyl]amino]propanoic acid?
The InChIKey is DLUZBPPSJXKJGM-BJQOMGFOSA-N. The full InChI is InChI=1S/C21H25NO3/c1-16(20(23)24)22(2)14-8-13-21(18-10-4-3-5-11-18)19-12-7-6-9-17(19)15-25-21/h3-7,9-12,16H,8,13-15H2,1-2H3,(H,23,24)/t16-,21?/m0/s1.
What are the key properties of (2S)-2-[methyl-[3-(1-phenyl-3H-2-benzofuran-1-yl)propyl]amino]propanoic acid?
(2S)-2-[methyl-[3-(1-phenyl-3H-2-benzofuran-1-yl)propyl]amino]propanoic acid has a molecular weight of 339.44 g/mol, XLogP of 3.65, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[methyl-[3-(1-phenyl-3H-2-benzofuran-1-yl)propyl]amino]propanoic acid is sourced from PubChem (CID 142659717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).