(2S)-3-(4-methoxyphenyl)-2-[[(1R)-2,2,2-trifluoro-1-phenylethyl]amino]propanoic acid

C18H18F3NO3 — CID 155514813

IUPAC(2S)-3-(4-methoxyphenyl)-2-[[(1R)-2,2,2-trifluoro-1-phenylethyl]amino]propanoic acid
SMILESCOc1ccc(C[C@H](N[C@H](c2ccccc2)C(F)(F)F)C(=O)O)cc1
InChIInChI=1S/C18H18F3NO3/c1-25-14-9-7-12(8-10-14)11-15(17(23)24)22-16(18(19,20)21)13-5-3-2-4-6-13/h2-10,15-16,22H,11H2,1H3,(H,23,24)/t15-,16+/m0/s1
InChIKeyYRRXVUMICWUKLO-JKSUJKDBSA-N
MW353.34 g/mol
LogP3.58
Rot. Bonds7

About (2S)-3-(4-methoxyphenyl)-2-[[(1R)-2,2,2-trifluoro-1-phenylethyl]amino]propanoic acid

(2S)-3-(4-methoxyphenyl)-2-[[(1R)-2,2,2-trifluoro-1-phenylethyl]amino]propanoic acid (PubChem CID 155514813) has the molecular formula C18H18F3NO3 and a molecular weight of 353.34 g/mol. Its IUPAC name is (2S)-3-(4-methoxyphenyl)-2-[[(1R)-2,2,2-trifluoro-1-phenylethyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(4-methoxyphenyl)-2-[[(1R)-2,2,2-trifluoro-1-phenylethyl]amino]propanoic acid
PubChem CID155514813
Molecular FormulaC18H18F3NO3
Molecular Weight353.34 g/mol
Exact Mass353.12
IUPAC Name(2S)-3-(4-methoxyphenyl)-2-[[(1R)-2,2,2-trifluoro-1-phenylethyl]amino]propanoic acid
SMILESCOc1ccc(C[C@H](N[C@H](c2ccccc2)C(F)(F)F)C(=O)O)cc1
InChIInChI=1S/C18H18F3NO3/c1-25-14-9-7-12(8-10-14)11-15(17(23)24)22-16(18(19,20)21)13-5-3-2-4-6-13/h2-10,15-16,22H,11H2,1H3,(H,23,24)/t15-,16+/m0/s1
InChIKeyYRRXVUMICWUKLO-JKSUJKDBSA-N
XLogP3.58
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.34
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-methoxyphenyl)-2-[[(1R)-2,2,2-trifluoro-1-phenylethyl]amino]propanoic acid?
The IUPAC name of (2S)-3-(4-methoxyphenyl)-2-[[(1R)-2,2,2-trifluoro-1-phenylethyl]amino]propanoic acid (CID 155514813) is (2S)-3-(4-methoxyphenyl)-2-[[(1R)-2,2,2-trifluoro-1-phenylethyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-(4-methoxyphenyl)-2-[[(1R)-2,2,2-trifluoro-1-phenylethyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-(4-methoxyphenyl)-2-[[(1R)-2,2,2-trifluoro-1-phenylethyl]amino]propanoic acid is COc1ccc(C[C@H](N[C@H](c2ccccc2)C(F)(F)F)C(=O)O)cc1.
What is the InChIKey of (2S)-3-(4-methoxyphenyl)-2-[[(1R)-2,2,2-trifluoro-1-phenylethyl]amino]propanoic acid?
The InChIKey is YRRXVUMICWUKLO-JKSUJKDBSA-N. The full InChI is InChI=1S/C18H18F3NO3/c1-25-14-9-7-12(8-10-14)11-15(17(23)24)22-16(18(19,20)21)13-5-3-2-4-6-13/h2-10,15-16,22H,11H2,1H3,(H,23,24)/t15-,16+/m0/s1.
What are the key properties of (2S)-3-(4-methoxyphenyl)-2-[[(1R)-2,2,2-trifluoro-1-phenylethyl]amino]propanoic acid?
(2S)-3-(4-methoxyphenyl)-2-[[(1R)-2,2,2-trifluoro-1-phenylethyl]amino]propanoic acid has a molecular weight of 353.34 g/mol, XLogP of 3.58, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-methoxyphenyl)-2-[[(1R)-2,2,2-trifluoro-1-phenylethyl]amino]propanoic acid is sourced from PubChem (CID 155514813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).