(2R,3S)-2-hydroxy-3-(2-phenylethylamino)-3-[4-(trifluoromethyl)phenyl]propanoic acid

C18H18F3NO3 — CID 67704803

IUPAC(2R,3S)-2-hydroxy-3-(2-phenylethylamino)-3-[4-(trifluoromethyl)phenyl]propanoic acid
SMILESO=C(O)[C@H](O)[C@@H](NCCc1ccccc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H18F3NO3/c19-18(20,21)14-8-6-13(7-9-14)15(16(23)17(24)25)22-11-10-12-4-2-1-3-5-12/h1-9,15-16,22-23H,10-11H2,(H,24,25)/t15-,16+/m0/s1
InChIKeyMXGJSMMCXDYZQI-JKSUJKDBSA-N
MW353.34 g/mol
LogP3.02
Rot. Bonds7

About (2R,3S)-2-hydroxy-3-(2-phenylethylamino)-3-[4-(trifluoromethyl)phenyl]propanoic acid

(2R,3S)-2-hydroxy-3-(2-phenylethylamino)-3-[4-(trifluoromethyl)phenyl]propanoic acid (PubChem CID 67704803) has the molecular formula C18H18F3NO3 and a molecular weight of 353.34 g/mol. Its IUPAC name is (2R,3S)-2-hydroxy-3-(2-phenylethylamino)-3-[4-(trifluoromethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name(2R,3S)-2-hydroxy-3-(2-phenylethylamino)-3-[4-(trifluoromethyl)phenyl]propanoic acid
PubChem CID67704803
Molecular FormulaC18H18F3NO3
Molecular Weight353.34 g/mol
Exact Mass353.12
IUPAC Name(2R,3S)-2-hydroxy-3-(2-phenylethylamino)-3-[4-(trifluoromethyl)phenyl]propanoic acid
SMILESO=C(O)[C@H](O)[C@@H](NCCc1ccccc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H18F3NO3/c19-18(20,21)14-8-6-13(7-9-14)15(16(23)17(24)25)22-11-10-12-4-2-1-3-5-12/h1-9,15-16,22-23H,10-11H2,(H,24,25)/t15-,16+/m0/s1
InChIKeyMXGJSMMCXDYZQI-JKSUJKDBSA-N
XLogP3.02
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.34
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-hydroxy-3-(2-phenylethylamino)-3-[4-(trifluoromethyl)phenyl]propanoic acid?
The IUPAC name of (2R,3S)-2-hydroxy-3-(2-phenylethylamino)-3-[4-(trifluoromethyl)phenyl]propanoic acid (CID 67704803) is (2R,3S)-2-hydroxy-3-(2-phenylethylamino)-3-[4-(trifluoromethyl)phenyl]propanoic acid.
What is the SMILES notation for (2R,3S)-2-hydroxy-3-(2-phenylethylamino)-3-[4-(trifluoromethyl)phenyl]propanoic acid?
The canonical SMILES for (2R,3S)-2-hydroxy-3-(2-phenylethylamino)-3-[4-(trifluoromethyl)phenyl]propanoic acid is O=C(O)[C@H](O)[C@@H](NCCc1ccccc1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (2R,3S)-2-hydroxy-3-(2-phenylethylamino)-3-[4-(trifluoromethyl)phenyl]propanoic acid?
The InChIKey is MXGJSMMCXDYZQI-JKSUJKDBSA-N. The full InChI is InChI=1S/C18H18F3NO3/c19-18(20,21)14-8-6-13(7-9-14)15(16(23)17(24)25)22-11-10-12-4-2-1-3-5-12/h1-9,15-16,22-23H,10-11H2,(H,24,25)/t15-,16+/m0/s1.
What are the key properties of (2R,3S)-2-hydroxy-3-(2-phenylethylamino)-3-[4-(trifluoromethyl)phenyl]propanoic acid?
(2R,3S)-2-hydroxy-3-(2-phenylethylamino)-3-[4-(trifluoromethyl)phenyl]propanoic acid has a molecular weight of 353.34 g/mol, XLogP of 3.02, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-hydroxy-3-(2-phenylethylamino)-3-[4-(trifluoromethyl)phenyl]propanoic acid is sourced from PubChem (CID 67704803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).