3-[3-[[(2S)-2-amino-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-chlorophenyl]propanoic acid

C14H16ClF3N2O3 — CID 118106549

IUPAC3-[3-[[(2S)-2-amino-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-chlorophenyl]propanoic acid
SMILESCC([C@H](N)C(=O)Nc1cc(CCC(=O)O)ccc1Cl)C(F)(F)F
InChIInChI=1S/C14H16ClF3N2O3/c1-7(14(16,17)18)12(19)13(23)20-10-6-8(2-4-9(10)15)3-5-11(21)22/h2,4,6-7,12H,3,5,19H2,1H3,(H,20,23)(H,21,22)/t7?,12-/m0/s1
InChIKeyNNKQERKKFOZIDD-LRUBCLLZSA-N
MW352.74 g/mol
LogP2.82
Rot. Bonds6

About 3-[3-[[(2S)-2-amino-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-chlorophenyl]propanoic acid

3-[3-[[(2S)-2-amino-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-chlorophenyl]propanoic acid (PubChem CID 118106549) has the molecular formula C14H16ClF3N2O3 and a molecular weight of 352.74 g/mol. Its IUPAC name is 3-[3-[[(2S)-2-amino-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-chlorophenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[[(2S)-2-amino-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-chlorophenyl]propanoic acid
PubChem CID118106549
Molecular FormulaC14H16ClF3N2O3
Molecular Weight352.74 g/mol
Exact Mass352.08
IUPAC Name3-[3-[[(2S)-2-amino-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-chlorophenyl]propanoic acid
SMILESCC([C@H](N)C(=O)Nc1cc(CCC(=O)O)ccc1Cl)C(F)(F)F
InChIInChI=1S/C14H16ClF3N2O3/c1-7(14(16,17)18)12(19)13(23)20-10-6-8(2-4-9(10)15)3-5-11(21)22/h2,4,6-7,12H,3,5,19H2,1H3,(H,20,23)(H,21,22)/t7?,12-/m0/s1
InChIKeyNNKQERKKFOZIDD-LRUBCLLZSA-N
XLogP2.82
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.74
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-3-[3-[[(2S)-2-amino-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-chlorophenyl]-2-methylpropanoic acid
CID 118106500
(2S)-3-[3-[(2-amino-4,4,4-trifluoro-3-methylbutanoyl)amino]-4-chlorophenyl]-2-methylpropanoic acid
CID 118106726
3-[4-chloro-3-[[(2S,3R)-2-(4-chloro-3-methylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]propanoic acid
CID 58288242
3-[3-[[2-(6-azaspiro[2.5]octan-6-yl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-chlorophenyl]propanoic acid
CID 123363972
tert-butyl 3-[4-chloro-3-[[(2S,3R)-2-(4-chloro-3-methylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]propanoate
CID 58288418
2-amino-N-[2-chloro-5-(trifluoromethyl)phenyl]-3-methylbutanamide
CID 24690259
tert-butyl 3-[4-chloro-3-[[2-(4-ethenylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]propanoate
CID 76742024
3-[4-chloro-3-[[(2S,3R)-2-(4-ethylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]butanoic acid
CID 52920504
(3R)-3-[4-chloro-3-[[(2S,3R)-2-(4-ethylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]butanoic acid
CID 58288286
ethyl 3-[3-[(2-amino-4,4,4-trifluoro-3-methylbutanoyl)amino]-4-fluorophenyl]-2-methylpropanoate
CID 123977685
3-[4-chloro-3-[[4,4,4-trifluoro-3-methyl-2-(4-propan-2-ylphenyl)butanoyl]amino]phenyl]-4-methylpentanoic acid
CID 77139544
4-chloro-3-[[2-methyl-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]benzoic acid
CID 141007959

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[(2S)-2-amino-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-chlorophenyl]propanoic acid?
The IUPAC name of 3-[3-[[(2S)-2-amino-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-chlorophenyl]propanoic acid (CID 118106549) is 3-[3-[[(2S)-2-amino-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-chlorophenyl]propanoic acid.
What is the SMILES notation for 3-[3-[[(2S)-2-amino-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-chlorophenyl]propanoic acid?
The canonical SMILES for 3-[3-[[(2S)-2-amino-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-chlorophenyl]propanoic acid is CC([C@H](N)C(=O)Nc1cc(CCC(=O)O)ccc1Cl)C(F)(F)F.
What is the InChIKey of 3-[3-[[(2S)-2-amino-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-chlorophenyl]propanoic acid?
The InChIKey is NNKQERKKFOZIDD-LRUBCLLZSA-N. The full InChI is InChI=1S/C14H16ClF3N2O3/c1-7(14(16,17)18)12(19)13(23)20-10-6-8(2-4-9(10)15)3-5-11(21)22/h2,4,6-7,12H,3,5,19H2,1H3,(H,20,23)(H,21,22)/t7?,12-/m0/s1.
What are the key properties of 3-[3-[[(2S)-2-amino-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-chlorophenyl]propanoic acid?
3-[3-[[(2S)-2-amino-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-chlorophenyl]propanoic acid has a molecular weight of 352.74 g/mol, XLogP of 2.82, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[(2S)-2-amino-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-chlorophenyl]propanoic acid is sourced from PubChem (CID 118106549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).