(2S,3S)-3-methyl-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]pentanoic acid

C14H18F3NO2 — CID 163672387

IUPAC(2S,3S)-3-methyl-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]pentanoic acid
SMILESCC[C@H](C)[C@H](N[C@@H](c1ccccc1)C(F)(F)F)C(=O)O
InChIInChI=1S/C14H18F3NO2/c1-3-9(2)11(13(19)20)18-12(14(15,16)17)10-7-5-4-6-8-10/h4-9,11-12,18H,3H2,1-2H3,(H,19,20)/t9-,11-,12-/m0/s1
InChIKeyJDRUOTKLGKNMRL-DLOVCJGASA-N
MW289.30 g/mol
LogP3.38
Rot. Bonds6

About (2S,3S)-3-methyl-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]pentanoic acid

(2S,3S)-3-methyl-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]pentanoic acid (PubChem CID 163672387) has the molecular formula C14H18F3NO2 and a molecular weight of 289.30 g/mol. Its IUPAC name is (2S,3S)-3-methyl-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S,3S)-3-methyl-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]pentanoic acid
PubChem CID163672387
Molecular FormulaC14H18F3NO2
Molecular Weight289.30 g/mol
Exact Mass289.13
IUPAC Name(2S,3S)-3-methyl-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]pentanoic acid
SMILESCC[C@H](C)[C@H](N[C@@H](c1ccccc1)C(F)(F)F)C(=O)O
InChIInChI=1S/C14H18F3NO2/c1-3-9(2)11(13(19)20)18-12(14(15,16)17)10-7-5-4-6-8-10/h4-9,11-12,18H,3H2,1-2H3,(H,19,20)/t9-,11-,12-/m0/s1
InChIKeyJDRUOTKLGKNMRL-DLOVCJGASA-N
XLogP3.38
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-methyl-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]pentanoic acid?
The IUPAC name of (2S,3S)-3-methyl-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]pentanoic acid (CID 163672387) is (2S,3S)-3-methyl-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]pentanoic acid.
What is the SMILES notation for (2S,3S)-3-methyl-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]pentanoic acid?
The canonical SMILES for (2S,3S)-3-methyl-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]pentanoic acid is CC[C@H](C)[C@H](N[C@@H](c1ccccc1)C(F)(F)F)C(=O)O.
What is the InChIKey of (2S,3S)-3-methyl-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]pentanoic acid?
The InChIKey is JDRUOTKLGKNMRL-DLOVCJGASA-N. The full InChI is InChI=1S/C14H18F3NO2/c1-3-9(2)11(13(19)20)18-12(14(15,16)17)10-7-5-4-6-8-10/h4-9,11-12,18H,3H2,1-2H3,(H,19,20)/t9-,11-,12-/m0/s1.
What are the key properties of (2S,3S)-3-methyl-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]pentanoic acid?
(2S,3S)-3-methyl-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]pentanoic acid has a molecular weight of 289.30 g/mol, XLogP of 3.38, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-methyl-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]pentanoic acid is sourced from PubChem (CID 163672387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).