(2S)-4-methyl-2-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]pentanoic acid

C15H18F3NO4 — CID 119361872

IUPAC(2S)-4-methyl-2-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]pentanoic acid
SMILESCC(C)C[C@H](NC(=O)Cc1ccc(OC(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C15H18F3NO4/c1-9(2)7-12(14(21)22)19-13(20)8-10-3-5-11(6-4-10)23-15(16,17)18/h3-6,9,12H,7-8H2,1-2H3,(H,19,20)(H,21,22)/t12-/m0/s1
InChIKeyACXNXVGNEKXBNL-LBPRGKRZSA-N
MW333.31 g/mol
LogP2.74
Rot. Bonds7

About (2S)-4-methyl-2-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]pentanoic acid

(2S)-4-methyl-2-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]pentanoic acid (PubChem CID 119361872) has the molecular formula C15H18F3NO4 and a molecular weight of 333.31 g/mol. Its IUPAC name is (2S)-4-methyl-2-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-4-methyl-2-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]pentanoic acid
PubChem CID119361872
Molecular FormulaC15H18F3NO4
Molecular Weight333.31 g/mol
Exact Mass333.12
IUPAC Name(2S)-4-methyl-2-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]pentanoic acid
SMILESCC(C)C[C@H](NC(=O)Cc1ccc(OC(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C15H18F3NO4/c1-9(2)7-12(14(21)22)19-13(20)8-10-3-5-11(6-4-10)23-15(16,17)18/h3-6,9,12H,7-8H2,1-2H3,(H,19,20)(H,21,22)/t12-/m0/s1
InChIKeyACXNXVGNEKXBNL-LBPRGKRZSA-N
XLogP2.74
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 ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]propanoic acid
CID 119238043
(2S)-3-methyl-2-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]butanoic acid
CID 119360442
(2R)-2-[[2-[4-(difluoromethylsulfonyl)phenyl]acetyl]amino]-4-methylpentanoic acid
CID 119363039
(2S)-4-methyl-2-[[(2S)-4-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]pentanoic acid
CID 40551448
2-methyl-3-[4-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]phenyl]propanoic acid
CID 120540878
3-methyl-1-[4-(trifluoromethoxy)phenyl]butan-2-one
CID 59159515
4-methyl-1-[4-(trifluoromethoxy)phenyl]pentan-2-one
CID 62622266
4-methyl-2-[(2-naphthalen-2-ylacetyl)amino]pentanoic acid
CID 18070230
N-[(1R)-1-cyanopropyl]-2-[4-(trifluoromethoxy)phenyl]acetamide
CID 95292371
(2S)-4-methyl-2-[[2-[[2-[4-(2-methylpropyl)phenyl]acetyl]amino]acetyl]amino]pentanoic acid
CID 120695655
(2S)-2-[[4-(trifluoromethoxy)phenyl]methylamino]propanoic acid
CID 83194888
(2R)-4-methyl-2-[[2-(3-propan-2-yloxyphenyl)acetyl]amino]pentanoic acid
CID 119363288

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]pentanoic acid?
The IUPAC name of (2S)-4-methyl-2-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]pentanoic acid (CID 119361872) is (2S)-4-methyl-2-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]pentanoic acid.
What is the SMILES notation for (2S)-4-methyl-2-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]pentanoic acid?
The canonical SMILES for (2S)-4-methyl-2-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]pentanoic acid is CC(C)C[C@H](NC(=O)Cc1ccc(OC(F)(F)F)cc1)C(=O)O.
What is the InChIKey of (2S)-4-methyl-2-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]pentanoic acid?
The InChIKey is ACXNXVGNEKXBNL-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H18F3NO4/c1-9(2)7-12(14(21)22)19-13(20)8-10-3-5-11(6-4-10)23-15(16,17)18/h3-6,9,12H,7-8H2,1-2H3,(H,19,20)(H,21,22)/t12-/m0/s1.
What are the key properties of (2S)-4-methyl-2-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]pentanoic acid?
(2S)-4-methyl-2-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]pentanoic acid has a molecular weight of 333.31 g/mol, XLogP of 2.74, 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-[4-(trifluoromethoxy)phenyl]acetyl]amino]pentanoic acid is sourced from PubChem (CID 119361872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).