(2S)-3-methyl-2-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]butanoic acid

C14H16F3NO4 — CID 119360442

IUPAC(2S)-3-methyl-2-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]butanoic acid
SMILESCC(C)[C@H](NC(=O)Cc1ccc(OC(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C14H16F3NO4/c1-8(2)12(13(20)21)18-11(19)7-9-3-5-10(6-4-9)22-14(15,16)17/h3-6,8,12H,7H2,1-2H3,(H,18,19)(H,20,21)/t12-/m0/s1
InChIKeyFJWDTNYBDHGGBE-LBPRGKRZSA-N
MW319.28 g/mol
LogP2.35
Rot. Bonds6

About (2S)-3-methyl-2-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]butanoic acid

(2S)-3-methyl-2-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]butanoic acid (PubChem CID 119360442) has the molecular formula C14H16F3NO4 and a molecular weight of 319.28 g/mol. Its IUPAC name is (2S)-3-methyl-2-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]butanoic acid
PubChem CID119360442
Molecular FormulaC14H16F3NO4
Molecular Weight319.28 g/mol
Exact Mass319.10
IUPAC Name(2S)-3-methyl-2-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]butanoic acid
SMILESCC(C)[C@H](NC(=O)Cc1ccc(OC(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C14H16F3NO4/c1-8(2)12(13(20)21)18-11(19)7-9-3-5-10(6-4-9)22-14(15,16)17/h3-6,8,12H,7H2,1-2H3,(H,18,19)(H,20,21)/t12-/m0/s1
InChIKeyFJWDTNYBDHGGBE-LBPRGKRZSA-N
XLogP2.35
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.28
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-3-methyl-2-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]propanoic acid
CID 119238043
(2S)-3-methyl-2-[[4-(trifluoromethoxy)phenyl]methylamino]butanoic acid
CID 120510495
(2S)-4-methyl-2-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]pentanoic acid
CID 119361872
(2R)-2-[[2-(4-hydroxyphenyl)acetyl]amino]-3-methylbutanoic acid
CID 28934153
(2R)-3-methyl-2-[[2-[4-(2-methylpropyl)phenyl]acetyl]amino]butanoic acid
CID 119369042
3-methyl-1-[4-(trifluoromethoxy)phenyl]butan-2-one
CID 59159515
(2S)-2-[[(2S,3S)-2-[[(4S,5S)-4-hydroxy-5-[[(2S)-3-methyl-2-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]butanoyl]amino]-6-phenylhexanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid
CID 140717989
2-methyl-3-[4-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]phenyl]propanoic acid
CID 120540878
(2S)-2-[[4-(trifluoromethoxy)phenyl]methylamino]propanoic acid
CID 83194888
N-[2-oxo-2-(1-phenylpropan-2-ylamino)ethyl]-2-[4-(trifluoromethoxy)phenyl]acetamide
CID 144699390
4-methyl-1-[4-(trifluoromethoxy)phenyl]pentan-2-one
CID 62622266
2-[4-(trifluoromethoxy)phenyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]acetamide
CID 112829044

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]butanoic acid (CID 119360442) is (2S)-3-methyl-2-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]butanoic acid is CC(C)[C@H](NC(=O)Cc1ccc(OC(F)(F)F)cc1)C(=O)O.
What is the InChIKey of (2S)-3-methyl-2-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]butanoic acid?
The InChIKey is FJWDTNYBDHGGBE-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H16F3NO4/c1-8(2)12(13(20)21)18-11(19)7-9-3-5-10(6-4-9)22-14(15,16)17/h3-6,8,12H,7H2,1-2H3,(H,18,19)(H,20,21)/t12-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]butanoic acid?
(2S)-3-methyl-2-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]butanoic acid has a molecular weight of 319.28 g/mol, XLogP of 2.35, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]butanoic acid is sourced from PubChem (CID 119360442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).