(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-[7-(trifluoromethyl)-1H-indol-3-yl]propanoic acid

C21H20F3N3O3 — CID 146451418

IUPAC(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-[7-(trifluoromethyl)-1H-indol-3-yl]propanoic acid
SMILESN[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2c(C(F)(F)F)cccc12)C(=O)O
InChIInChI=1S/C21H20F3N3O3/c22-21(23,24)15-8-4-7-14-13(11-26-18(14)15)10-17(20(29)30)27-19(28)16(25)9-12-5-2-1-3-6-12/h1-8,11,16-17,26H,9-10,25H2,(H,27,28)(H,29,30)/t16-,17-/m0/s1
InChIKeyJXAZNFAGOQLGAK-IRXDYDNUSA-N
MW419.40 g/mol
LogP2.87
Rot. Bonds7

About (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-[7-(trifluoromethyl)-1H-indol-3-yl]propanoic acid

(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-[7-(trifluoromethyl)-1H-indol-3-yl]propanoic acid (PubChem CID 146451418) has the molecular formula C21H20F3N3O3 and a molecular weight of 419.40 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-[7-(trifluoromethyl)-1H-indol-3-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-[7-(trifluoromethyl)-1H-indol-3-yl]propanoic acid
PubChem CID146451418
Molecular FormulaC21H20F3N3O3
Molecular Weight419.40 g/mol
Exact Mass419.15
IUPAC Name(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-[7-(trifluoromethyl)-1H-indol-3-yl]propanoic acid
SMILESN[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2c(C(F)(F)F)cccc12)C(=O)O
InChIInChI=1S/C21H20F3N3O3/c22-21(23,24)15-8-4-7-14-13(11-26-18(14)15)10-17(20(29)30)27-19(28)16(25)9-12-5-2-1-3-6-12/h1-8,11,16-17,26H,9-10,25H2,(H,27,28)(H,29,30)/t16-,17-/m0/s1
InChIKeyJXAZNFAGOQLGAK-IRXDYDNUSA-N
XLogP2.87
TPSA108.21 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.40
LogP ≤ 52.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[7-(trifluoromethyl)-1H-indol-3-yl]propanoic acid
CID 146451578
2-[(2-amino-3-phenylpropanoyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 174791957
(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid;2,2,2-trifluoroacetic acid
CID 169449556
2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18231728
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 19949098
(2,2,2-trifluoroacetyl) (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-[4-(trifluoromethyl)-1H-indol-3-yl]propanoate
CID 146451593
(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 6426953
(2S)-2-[[(2S)-6-amino-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 175706884
2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18224051
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoic acid
CID 145457903
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 19949498
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 25167895

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-[7-(trifluoromethyl)-1H-indol-3-yl]propanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-[7-(trifluoromethyl)-1H-indol-3-yl]propanoic acid (CID 146451418) is (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-[7-(trifluoromethyl)-1H-indol-3-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-[7-(trifluoromethyl)-1H-indol-3-yl]propanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-[7-(trifluoromethyl)-1H-indol-3-yl]propanoic acid is N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2c(C(F)(F)F)cccc12)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-[7-(trifluoromethyl)-1H-indol-3-yl]propanoic acid?
The InChIKey is JXAZNFAGOQLGAK-IRXDYDNUSA-N. The full InChI is InChI=1S/C21H20F3N3O3/c22-21(23,24)15-8-4-7-14-13(11-26-18(14)15)10-17(20(29)30)27-19(28)16(25)9-12-5-2-1-3-6-12/h1-8,11,16-17,26H,9-10,25H2,(H,27,28)(H,29,30)/t16-,17-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-[7-(trifluoromethyl)-1H-indol-3-yl]propanoic acid?
(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-[7-(trifluoromethyl)-1H-indol-3-yl]propanoic acid has a molecular weight of 419.40 g/mol, XLogP of 2.87, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-[7-(trifluoromethyl)-1H-indol-3-yl]propanoic acid is sourced from PubChem (CID 146451418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).