(2R,3S)-2-hydroxy-3-[[(1S)-1-phenylethyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid

C18H18F3NO3 — CID 22870435

IUPAC(2R,3S)-2-hydroxy-3-[[(1S)-1-phenylethyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid
SMILESC[C@H](N[C@@H](c1ccc(C(F)(F)F)cc1)[C@@H](O)C(=O)O)c1ccccc1
InChIInChI=1S/C18H18F3NO3/c1-11(12-5-3-2-4-6-12)22-15(16(23)17(24)25)13-7-9-14(10-8-13)18(19,20)21/h2-11,15-16,22-23H,1H3,(H,24,25)/t11-,15-,16+/m0/s1
InChIKeyIBPRBMAZTQGHCX-KNXALSJPSA-N
MW353.34 g/mol
LogP3.54
Rot. Bonds6

About (2R,3S)-2-hydroxy-3-[[(1S)-1-phenylethyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid

(2R,3S)-2-hydroxy-3-[[(1S)-1-phenylethyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid (PubChem CID 22870435) has the molecular formula C18H18F3NO3 and a molecular weight of 353.34 g/mol. Its IUPAC name is (2R,3S)-2-hydroxy-3-[[(1S)-1-phenylethyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name(2R,3S)-2-hydroxy-3-[[(1S)-1-phenylethyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid
PubChem CID22870435
Molecular FormulaC18H18F3NO3
Molecular Weight353.34 g/mol
Exact Mass353.12
IUPAC Name(2R,3S)-2-hydroxy-3-[[(1S)-1-phenylethyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid
SMILESC[C@H](N[C@@H](c1ccc(C(F)(F)F)cc1)[C@@H](O)C(=O)O)c1ccccc1
InChIInChI=1S/C18H18F3NO3/c1-11(12-5-3-2-4-6-12)22-15(16(23)17(24)25)13-7-9-14(10-8-13)18(19,20)21/h2-11,15-16,22-23H,1H3,(H,24,25)/t11-,15-,16+/m0/s1
InChIKeyIBPRBMAZTQGHCX-KNXALSJPSA-N
XLogP3.54
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.34
LogP ≤ 53.54
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-[[(1S)-1-phenylethyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid?
The IUPAC name of (2R,3S)-2-hydroxy-3-[[(1S)-1-phenylethyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid (CID 22870435) is (2R,3S)-2-hydroxy-3-[[(1S)-1-phenylethyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid.
What is the SMILES notation for (2R,3S)-2-hydroxy-3-[[(1S)-1-phenylethyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid?
The canonical SMILES for (2R,3S)-2-hydroxy-3-[[(1S)-1-phenylethyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid is C[C@H](N[C@@H](c1ccc(C(F)(F)F)cc1)[C@@H](O)C(=O)O)c1ccccc1.
What is the InChIKey of (2R,3S)-2-hydroxy-3-[[(1S)-1-phenylethyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid?
The InChIKey is IBPRBMAZTQGHCX-KNXALSJPSA-N. The full InChI is InChI=1S/C18H18F3NO3/c1-11(12-5-3-2-4-6-12)22-15(16(23)17(24)25)13-7-9-14(10-8-13)18(19,20)21/h2-11,15-16,22-23H,1H3,(H,24,25)/t11-,15-,16+/m0/s1.
What are the key properties of (2R,3S)-2-hydroxy-3-[[(1S)-1-phenylethyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid?
(2R,3S)-2-hydroxy-3-[[(1S)-1-phenylethyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid has a molecular weight of 353.34 g/mol, XLogP of 3.54, 6 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-[[(1S)-1-phenylethyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid is sourced from PubChem (CID 22870435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).