(2S)-4-methyl-2-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]pentanoic acid

C15H18F3NO4 — CID 119361630

IUPAC(2S)-4-methyl-2-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]pentanoic acid
SMILESCC(C)C[C@H](NC(=O)COc1cccc(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C15H18F3NO4/c1-9(2)6-12(14(21)22)19-13(20)8-23-11-5-3-4-10(7-11)15(16,17)18/h3-5,7,9,12H,6,8H2,1-2H3,(H,19,20)(H,21,22)/t12-/m0/s1
InChIKeyRPYCUVMPQXKGTE-LBPRGKRZSA-N
MW333.31 g/mol
LogP2.70
Rot. Bonds7

About (2S)-4-methyl-2-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]pentanoic acid

(2S)-4-methyl-2-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]pentanoic acid (PubChem CID 119361630) has the molecular formula C15H18F3NO4 and a molecular weight of 333.31 g/mol. Its IUPAC name is (2S)-4-methyl-2-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-4-methyl-2-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]pentanoic acid
PubChem CID119361630
Molecular FormulaC15H18F3NO4
Molecular Weight333.31 g/mol
Exact Mass333.12
IUPAC Name(2S)-4-methyl-2-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]pentanoic acid
SMILESCC(C)C[C@H](NC(=O)COc1cccc(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C15H18F3NO4/c1-9(2)6-12(14(21)22)19-13(20)8-23-11-5-3-4-10(7-11)15(16,17)18/h3-5,7,9,12H,6,8H2,1-2H3,(H,19,20)(H,21,22)/t12-/m0/s1
InChIKeyRPYCUVMPQXKGTE-LBPRGKRZSA-N
XLogP2.70
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.31
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(E)-2-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]hex-4-enoic acid
CID 120692686
(2S)-2-[[2-(3-ethylphenoxy)acetyl]amino]-4-methylpentanoic acid
CID 61138039
(2R)-2-[[2-(3-ethylphenoxy)acetyl]amino]-4-methylpentanoic acid
CID 78975786
N-benzhydryl-2-[3-(trifluoromethyl)phenoxy]acetamide
CID 100758154
N-[(2R)-4-methyl-4-phenylpentan-2-yl]-2-[3-(trifluoromethyl)phenoxy]acetamide
CID 100758350
2-[[2-(3-heptoxyphenoxy)acetyl]amino]-4-methylpentanoic acid
CID 4733416
N-[1-(2-methylphenyl)ethyl]-2-[3-(trifluoromethyl)phenoxy]acetamide
CID 112778632
N-[(1S)-1-(furan-2-yl)ethyl]-2-[3-(trifluoromethyl)phenoxy]acetamide
CID 9481831
methyl 3-methyl-2-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]pentanoate
CID 112791627
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 2-[3-(trifluoromethyl)phenoxy]acetate
CID 7853969
(2R)-2-[[2-(3-chloro-4-fluorophenoxy)acetyl]amino]-4-methylpentanoic acid
CID 119364207
(2R)-2-[[2-(3,5-dimethylphenoxy)acetyl]amino]-4-methylpentanoic acid
CID 78975873

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]pentanoic acid?
The IUPAC name of (2S)-4-methyl-2-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]pentanoic acid (CID 119361630) is (2S)-4-methyl-2-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]pentanoic acid.
What is the SMILES notation for (2S)-4-methyl-2-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]pentanoic acid?
The canonical SMILES for (2S)-4-methyl-2-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]pentanoic acid is CC(C)C[C@H](NC(=O)COc1cccc(C(F)(F)F)c1)C(=O)O.
What is the InChIKey of (2S)-4-methyl-2-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]pentanoic acid?
The InChIKey is RPYCUVMPQXKGTE-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H18F3NO4/c1-9(2)6-12(14(21)22)19-13(20)8-23-11-5-3-4-10(7-11)15(16,17)18/h3-5,7,9,12H,6,8H2,1-2H3,(H,19,20)(H,21,22)/t12-/m0/s1.
What are the key properties of (2S)-4-methyl-2-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]pentanoic acid?
(2S)-4-methyl-2-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]pentanoic acid has a molecular weight of 333.31 g/mol, XLogP of 2.70, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]pentanoic acid is sourced from PubChem (CID 119361630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).