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

C19H17F3N2O2 — CID 68815263

IUPAC(2S)-2-amino-3-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]propanoic acid
SMILESN[C@@H](Cc1cn(Cc2ccc(C(F)(F)F)cc2)c2ccccc12)C(=O)O
InChIInChI=1S/C19H17F3N2O2/c20-19(21,22)14-7-5-12(6-8-14)10-24-11-13(9-16(23)18(25)26)15-3-1-2-4-17(15)24/h1-8,11,16H,9-10,23H2,(H,25,26)/t16-/m0/s1
InChIKeyCAOWUQWLFZSVJE-INIZCTEOSA-N
MW362.35 g/mol
LogP3.66
Rot. Bonds5

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

(2S)-2-amino-3-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]propanoic acid (PubChem CID 68815263) has the molecular formula C19H17F3N2O2 and a molecular weight of 362.35 g/mol. Its IUPAC name is (2S)-2-amino-3-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]propanoic acid
PubChem CID68815263
Molecular FormulaC19H17F3N2O2
Molecular Weight362.35 g/mol
Exact Mass362.12
IUPAC Name(2S)-2-amino-3-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]propanoic acid
SMILESN[C@@H](Cc1cn(Cc2ccc(C(F)(F)F)cc2)c2ccccc12)C(=O)O
InChIInChI=1S/C19H17F3N2O2/c20-19(21,22)14-7-5-12(6-8-14)10-24-11-13(9-16(23)18(25)26)15-3-1-2-4-17(15)24/h1-8,11,16H,9-10,23H2,(H,25,26)/t16-/m0/s1
InChIKeyCAOWUQWLFZSVJE-INIZCTEOSA-N
XLogP3.66
TPSA68.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.35
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(methylamino)-3-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]propanoic acid
CID 68813563
methyl 2-amino-3-(1-benzylindol-3-yl)propanoate
CID 14659443
(2S)-2-amino-3-[1-[(3-methoxyphenyl)methyl]indol-3-yl]propanoic acid
CID 91073519
(2S)-2-amino-3-[1-(2H-tetrazol-5-ylmethyl)indol-3-yl]propanoic acid
CID 130476414
2-amino-3-[1-(3-methylbut-2-enyl)indol-3-yl]propanoic acid
CID 50908581
1-(1-benzylindol-3-yl)propan-2-amine
CID 3137663
2-amino-3-(1-methylindol-3-yl)propanoic acid;hydrochloride
CID 134497135
3-[1-[(4-tert-butylphenyl)methyl]indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 23148255
(2S)-2-(methylamino)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]propanoic acid
CID 68812969
2-(cyanoamino)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]propanoic acid
CID 87585983
2-(1-benzylindol-3-yl)-N'-[[3-(trifluoromethyl)phenyl]methyl]acetohydrazide
CID 54467660
[[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]methylideneamino]urea
CID 150950229

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]propanoic acid (CID 68815263) is (2S)-2-amino-3-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]propanoic acid is N[C@@H](Cc1cn(Cc2ccc(C(F)(F)F)cc2)c2ccccc12)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]propanoic acid?
The InChIKey is CAOWUQWLFZSVJE-INIZCTEOSA-N. The full InChI is InChI=1S/C19H17F3N2O2/c20-19(21,22)14-7-5-12(6-8-14)10-24-11-13(9-16(23)18(25)26)15-3-1-2-4-17(15)24/h1-8,11,16H,9-10,23H2,(H,25,26)/t16-/m0/s1.
What are the key properties of (2S)-2-amino-3-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]propanoic acid?
(2S)-2-amino-3-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]propanoic acid has a molecular weight of 362.35 g/mol, XLogP of 3.66, 5 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-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]propanoic acid is sourced from PubChem (CID 68815263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).