(2S)-2-(methylamino)-3-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]propanoic acid

C20H19F3N2O2 — CID 68813563

IUPAC(2S)-2-(methylamino)-3-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]propanoic acid
SMILESCN[C@@H](Cc1cn(Cc2ccc(C(F)(F)F)cc2)c2ccccc12)C(=O)O
InChIInChI=1S/C20H19F3N2O2/c1-24-17(19(26)27)10-14-12-25(18-5-3-2-4-16(14)18)11-13-6-8-15(9-7-13)20(21,22)23/h2-9,12,17,24H,10-11H2,1H3,(H,26,27)/t17-/m0/s1
InChIKeyDFKLJJMOAMTZCZ-KRWDZBQOSA-N
MW376.38 g/mol
LogP3.92
Rot. Bonds6

About (2S)-2-(methylamino)-3-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]propanoic acid

(2S)-2-(methylamino)-3-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]propanoic acid (PubChem CID 68813563) has the molecular formula C20H19F3N2O2 and a molecular weight of 376.38 g/mol. Its IUPAC name is (2S)-2-(methylamino)-3-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-(methylamino)-3-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]propanoic acid
PubChem CID68813563
Molecular FormulaC20H19F3N2O2
Molecular Weight376.38 g/mol
Exact Mass376.14
IUPAC Name(2S)-2-(methylamino)-3-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]propanoic acid
SMILESCN[C@@H](Cc1cn(Cc2ccc(C(F)(F)F)cc2)c2ccccc12)C(=O)O
InChIInChI=1S/C20H19F3N2O2/c1-24-17(19(26)27)10-14-12-25(18-5-3-2-4-16(14)18)11-13-6-8-15(9-7-13)20(21,22)23/h2-9,12,17,24H,10-11H2,1H3,(H,26,27)/t17-/m0/s1
InChIKeyDFKLJJMOAMTZCZ-KRWDZBQOSA-N
XLogP3.92
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.38
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(methylamino)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]propanoic acid
CID 68812969
(2S)-2-amino-3-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]propanoic acid
CID 68815263
3-[1-[(4-tert-butylphenyl)methyl]indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 23148255
2-(cyanoamino)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]propanoic acid
CID 87585983
3-(1-benzylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 20780794
(2R)-2-(methylamino)-3-(1-methylindol-3-yl)propanoic acid
CID 71052009
2-(chloroamino)-3-[1-[(3-fluorophenyl)methyl]indol-3-yl]propanoic acid
CID 87584825
(2S)-2-(chloroamino)-3-[2-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]propanoic acid
CID 87585696
methyl 2-amino-3-(1-benzylindol-3-yl)propanoate
CID 14659443
2-[[2-(dimethylamino)-3-phenylpropanoyl]amino]-3-[1-[(4-hydroxyphenyl)methyl]indol-3-yl]propanoic acid
CID 85447388
2-(1-benzylindol-3-yl)-N-methylacetamide
CID 13010553
(2R)-2-(methylamino)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoic acid
CID 175887125

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(methylamino)-3-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]propanoic acid?
The IUPAC name of (2S)-2-(methylamino)-3-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]propanoic acid (CID 68813563) is (2S)-2-(methylamino)-3-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]propanoic acid.
What is the SMILES notation for (2S)-2-(methylamino)-3-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]propanoic acid?
The canonical SMILES for (2S)-2-(methylamino)-3-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]propanoic acid is CN[C@@H](Cc1cn(Cc2ccc(C(F)(F)F)cc2)c2ccccc12)C(=O)O.
What is the InChIKey of (2S)-2-(methylamino)-3-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]propanoic acid?
The InChIKey is DFKLJJMOAMTZCZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H19F3N2O2/c1-24-17(19(26)27)10-14-12-25(18-5-3-2-4-16(14)18)11-13-6-8-15(9-7-13)20(21,22)23/h2-9,12,17,24H,10-11H2,1H3,(H,26,27)/t17-/m0/s1.
What are the key properties of (2S)-2-(methylamino)-3-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]propanoic acid?
(2S)-2-(methylamino)-3-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]propanoic acid has a molecular weight of 376.38 g/mol, XLogP of 3.92, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(methylamino)-3-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]propanoic acid is sourced from PubChem (CID 68813563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).