3-methyl-2-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]butanoic acid

C14H16F3NO3 — CID 43238852

IUPAC3-methyl-2-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]butanoic acid
SMILESCC(C)C(NC(=O)Cc1cccc(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C14H16F3NO3/c1-8(2)12(13(20)21)18-11(19)7-9-4-3-5-10(6-9)14(15,16)17/h3-6,8,12H,7H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyDUUIMVUTJZZWGM-UHFFFAOYSA-N
MW303.28 g/mol
LogP2.47
Rot. Bonds5

About 3-methyl-2-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]butanoic acid

3-methyl-2-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]butanoic acid (PubChem CID 43238852) has the molecular formula C14H16F3NO3 and a molecular weight of 303.28 g/mol. Its IUPAC name is 3-methyl-2-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]butanoic acid
PubChem CID43238852
Molecular FormulaC14H16F3NO3
Molecular Weight303.28 g/mol
Exact Mass303.11
IUPAC Name3-methyl-2-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]butanoic acid
SMILESCC(C)C(NC(=O)Cc1cccc(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C14H16F3NO3/c1-8(2)12(13(20)21)18-11(19)7-9-4-3-5-10(6-9)14(15,16)17/h3-6,8,12H,7H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyDUUIMVUTJZZWGM-UHFFFAOYSA-N
XLogP2.47
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.28
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-3-methyl-2-[(2-phenylacetyl)amino]-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide
CID 51968871
N-(1-hydroxypropan-2-yl)-2-[3-(trifluoromethyl)phenyl]acetamide
CID 43418851
(2R)-3-methyl-2-[[2-[3-(trifluoromethyl)phenyl]sulfanylacetyl]amino]butanoic acid
CID 119368167
3-methyl-2-[[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetyl]amino]butanoic acid
CID 119169773
methyl 2-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]propanoate
CID 60637965
(2R)-3-methyl-2-[4-[3-(trifluoromethyl)phenyl]butylamino]butanoic acid
CID 122124293
N-[3-methyl-1-(triazol-2-yl)butan-2-yl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 121176846
2-cyclopropyl-2-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]acetic acid
CID 62697267
N-[(2R)-1-hydroxybutan-2-yl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 103919761
methyl (2S)-3-phenyl-2-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]propanoate
CID 8010923
N-(1-amino-4-methylpentan-2-yl)-2-[3-(trifluoromethyl)phenyl]acetamide
CID 119588010
methyl 3-hydroxy-2-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]propanoate
CID 43405710

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]butanoic acid?
The IUPAC name of 3-methyl-2-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]butanoic acid (CID 43238852) is 3-methyl-2-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]butanoic acid.
What is the SMILES notation for 3-methyl-2-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]butanoic acid?
The canonical SMILES for 3-methyl-2-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]butanoic acid is CC(C)C(NC(=O)Cc1cccc(C(F)(F)F)c1)C(=O)O.
What is the InChIKey of 3-methyl-2-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]butanoic acid?
The InChIKey is DUUIMVUTJZZWGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO3/c1-8(2)12(13(20)21)18-11(19)7-9-4-3-5-10(6-9)14(15,16)17/h3-6,8,12H,7H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 3-methyl-2-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]butanoic acid?
3-methyl-2-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]butanoic acid has a molecular weight of 303.28 g/mol, XLogP of 2.47, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]butanoic acid is sourced from PubChem (CID 43238852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).