(2S)-3-phenyl-2-[[(1R)-2,2,2-trifluoro-1-phenylethyl]amino]propanoic acid

C17H16F3NO2 — CID 58599733

IUPAC(2S)-3-phenyl-2-[[(1R)-2,2,2-trifluoro-1-phenylethyl]amino]propanoic acid
SMILESO=C(O)[C@H](Cc1ccccc1)N[C@H](c1ccccc1)C(F)(F)F
InChIInChI=1S/C17H16F3NO2/c18-17(19,20)15(13-9-5-2-6-10-13)21-14(16(22)23)11-12-7-3-1-4-8-12/h1-10,14-15,21H,11H2,(H,22,23)/t14-,15+/m0/s1
InChIKeyLMORUBFLDLEPCE-LSDHHAIUSA-N
MW323.31 g/mol
LogP3.58
Rot. Bonds6

About (2S)-3-phenyl-2-[[(1R)-2,2,2-trifluoro-1-phenylethyl]amino]propanoic acid

(2S)-3-phenyl-2-[[(1R)-2,2,2-trifluoro-1-phenylethyl]amino]propanoic acid (PubChem CID 58599733) has the molecular formula C17H16F3NO2 and a molecular weight of 323.31 g/mol. Its IUPAC name is (2S)-3-phenyl-2-[[(1R)-2,2,2-trifluoro-1-phenylethyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-phenyl-2-[[(1R)-2,2,2-trifluoro-1-phenylethyl]amino]propanoic acid
PubChem CID58599733
Molecular FormulaC17H16F3NO2
Molecular Weight323.31 g/mol
Exact Mass323.11
IUPAC Name(2S)-3-phenyl-2-[[(1R)-2,2,2-trifluoro-1-phenylethyl]amino]propanoic acid
SMILESO=C(O)[C@H](Cc1ccccc1)N[C@H](c1ccccc1)C(F)(F)F
InChIInChI=1S/C17H16F3NO2/c18-17(19,20)15(13-9-5-2-6-10-13)21-14(16(22)23)11-12-7-3-1-4-8-12/h1-10,14-15,21H,11H2,(H,22,23)/t14-,15+/m0/s1
InChIKeyLMORUBFLDLEPCE-LSDHHAIUSA-N
XLogP3.58
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.31
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (2S)-3-phenyl-2-[[(1R)-2,2,2-trifluoro-1-phenylethyl]amino]propanoic acid with MolForge

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Related Compounds

2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]butanoic acid
CID 122592350
(2S)-3-(2-chlorophenyl)-2-[(2,2,2-trifluoro-1-phenylethyl)amino]propanoic acid
CID 68864758
4-methyl-2-[(2,2,2-trifluoro-1-phenylethyl)amino]pentanoic acid
CID 76540409
3-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2,2-difluoro-3-phenylpropanoic acid
CID 101158110
(3R)-3-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2,2-difluoro-3-phenylpropanoic acid
CID 11057168
3-phenyl-2-[(4,4,4-trifluoro-3-phenylbutanoyl)amino]propanoic acid
CID 119165660
(2S)-2-[2-[(1S)-1-carboxy-2-phenylethyl]hydrazinyl]-3-phenylpropanoic acid
CID 11989622
2-[[(1S)-1-carboxyethyl]amino]-3-phenylpropanoic acid
CID 155261941
2-[(1-fluoro-2-oxopropyl)amino]-3-phenylpropanoic acid
CID 139761014
3-phenyl-2-(trifluoromethoxyamino)propanoic acid
CID 87603238
(2R)-3-phenyl-2-(phosphanylamino)propanoic acid
CID 70012014
potassium (2S)-4-fluoro-4-methyl-2-[(2,2,2-trifluoro-1-phenylethyl)amino]pentanoate
CID 69351071

Frequently Asked Questions

What is the IUPAC name of (2S)-3-phenyl-2-[[(1R)-2,2,2-trifluoro-1-phenylethyl]amino]propanoic acid?
The IUPAC name of (2S)-3-phenyl-2-[[(1R)-2,2,2-trifluoro-1-phenylethyl]amino]propanoic acid (CID 58599733) is (2S)-3-phenyl-2-[[(1R)-2,2,2-trifluoro-1-phenylethyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-phenyl-2-[[(1R)-2,2,2-trifluoro-1-phenylethyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-phenyl-2-[[(1R)-2,2,2-trifluoro-1-phenylethyl]amino]propanoic acid is O=C(O)[C@H](Cc1ccccc1)N[C@H](c1ccccc1)C(F)(F)F.
What is the InChIKey of (2S)-3-phenyl-2-[[(1R)-2,2,2-trifluoro-1-phenylethyl]amino]propanoic acid?
The InChIKey is LMORUBFLDLEPCE-LSDHHAIUSA-N. The full InChI is InChI=1S/C17H16F3NO2/c18-17(19,20)15(13-9-5-2-6-10-13)21-14(16(22)23)11-12-7-3-1-4-8-12/h1-10,14-15,21H,11H2,(H,22,23)/t14-,15+/m0/s1.
What are the key properties of (2S)-3-phenyl-2-[[(1R)-2,2,2-trifluoro-1-phenylethyl]amino]propanoic acid?
(2S)-3-phenyl-2-[[(1R)-2,2,2-trifluoro-1-phenylethyl]amino]propanoic acid has a molecular weight of 323.31 g/mol, XLogP of 3.58, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-phenyl-2-[[(1R)-2,2,2-trifluoro-1-phenylethyl]amino]propanoic acid is sourced from PubChem (CID 58599733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).