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

C15H18F3NO4 — CID 119193813

IUPAC(2S,3S)-3-methyl-2-[[2-[2-(trifluoromethyl)phenoxy]acetyl]amino]pentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)COc1ccccc1C(F)(F)F)C(=O)O
InChIInChI=1S/C15H18F3NO4/c1-3-9(2)13(14(21)22)19-12(20)8-23-11-7-5-4-6-10(11)15(16,17)18/h4-7,9,13H,3,8H2,1-2H3,(H,19,20)(H,21,22)/t9-,13-/m0/s1
InChIKeyMCBOTCUCXKIVIX-ZANVPECISA-N
MW333.31 g/mol
LogP2.70
Rot. Bonds7

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

(2S,3S)-3-methyl-2-[[2-[2-(trifluoromethyl)phenoxy]acetyl]amino]pentanoic acid (PubChem CID 119193813) has the molecular formula C15H18F3NO4 and a molecular weight of 333.31 g/mol. Its IUPAC name is (2S,3S)-3-methyl-2-[[2-[2-(trifluoromethyl)phenoxy]acetyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S,3S)-3-methyl-2-[[2-[2-(trifluoromethyl)phenoxy]acetyl]amino]pentanoic acid
PubChem CID119193813
Molecular FormulaC15H18F3NO4
Molecular Weight333.31 g/mol
Exact Mass333.12
IUPAC Name(2S,3S)-3-methyl-2-[[2-[2-(trifluoromethyl)phenoxy]acetyl]amino]pentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)COc1ccccc1C(F)(F)F)C(=O)O
InChIInChI=1S/C15H18F3NO4/c1-3-9(2)13(14(21)22)19-12(20)8-23-11-7-5-4-6-10(11)15(16,17)18/h4-7,9,13H,3,8H2,1-2H3,(H,19,20)(H,21,22)/t9-,13-/m0/s1
InChIKeyMCBOTCUCXKIVIX-ZANVPECISA-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

(2S,3S)-2-[[2-(2-fluorophenoxy)acetyl]amino]-3-methylpentanoic acid
CID 61131464
(2S)-2-[[2-(2-chlorophenoxy)acetyl]amino]-3-methylpentanoic acid
CID 61173622
N-[1-(4-ethoxyphenyl)ethyl]-2-[2-(trifluoromethyl)phenoxy]acetamide
CID 55607800
3-hydroxy-2-[[2-(2-methoxyphenoxy)acetyl]amino]butanoic acid
CID 43238739
2-[[2-(4-ethylphenoxy)acetyl]amino]-3-methylpentanoic acid
CID 43239975
N-[2,6-di(propan-2-yl)phenyl]-2-[2-(trifluoromethyl)phenoxy]acetamide
CID 39088271
N-[1-(1-benzofuran-2-yl)ethyl]-2-[2-(trifluoromethyl)phenoxy]acetamide
CID 42926696
(2R)-3-methyl-2-[[2-(2-phenylphenoxy)acetyl]amino]butanoic acid
CID 9157386
4-[2-oxo-2-(propan-2-ylamino)ethoxy]-3-(trifluoromethyl)benzoic acid
CID 63320445
3-[[2-(2-tert-butylphenoxy)acetyl]amino]butanoic acid
CID 119221548
(2R,3S)-2-[[(3S)-3-(2-methoxyphenyl)butanoyl]amino]-3-methylpentanoic acid
CID 98851400
(2S,3S)-3-methyl-2-(4-phenoxybutanoylamino)pentanoic acid
CID 61138065

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-methyl-2-[[2-[2-(trifluoromethyl)phenoxy]acetyl]amino]pentanoic acid?
The IUPAC name of (2S,3S)-3-methyl-2-[[2-[2-(trifluoromethyl)phenoxy]acetyl]amino]pentanoic acid (CID 119193813) is (2S,3S)-3-methyl-2-[[2-[2-(trifluoromethyl)phenoxy]acetyl]amino]pentanoic acid.
What is the SMILES notation for (2S,3S)-3-methyl-2-[[2-[2-(trifluoromethyl)phenoxy]acetyl]amino]pentanoic acid?
The canonical SMILES for (2S,3S)-3-methyl-2-[[2-[2-(trifluoromethyl)phenoxy]acetyl]amino]pentanoic acid is CC[C@H](C)[C@H](NC(=O)COc1ccccc1C(F)(F)F)C(=O)O.
What is the InChIKey of (2S,3S)-3-methyl-2-[[2-[2-(trifluoromethyl)phenoxy]acetyl]amino]pentanoic acid?
The InChIKey is MCBOTCUCXKIVIX-ZANVPECISA-N. The full InChI is InChI=1S/C15H18F3NO4/c1-3-9(2)13(14(21)22)19-12(20)8-23-11-7-5-4-6-10(11)15(16,17)18/h4-7,9,13H,3,8H2,1-2H3,(H,19,20)(H,21,22)/t9-,13-/m0/s1.
What are the key properties of (2S,3S)-3-methyl-2-[[2-[2-(trifluoromethyl)phenoxy]acetyl]amino]pentanoic acid?
(2S,3S)-3-methyl-2-[[2-[2-(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,3S)-3-methyl-2-[[2-[2-(trifluoromethyl)phenoxy]acetyl]amino]pentanoic acid is sourced from PubChem (CID 119193813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).