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

C15H18ClF3N2O3 — CID 118106726

IUPAC(2S)-3-[3-[(2-amino-4,4,4-trifluoro-3-methylbutanoyl)amino]-4-chlorophenyl]-2-methylpropanoic acid
SMILESCC(C(N)C(=O)Nc1cc(C[C@H](C)C(=O)O)ccc1Cl)C(F)(F)F
InChIInChI=1S/C15H18ClF3N2O3/c1-7(14(23)24)5-9-3-4-10(16)11(6-9)21-13(22)12(20)8(2)15(17,18)19/h3-4,6-8,12H,5,20H2,1-2H3,(H,21,22)(H,23,24)/t7-,8?,12?/m0/s1
InChIKeyAGHJYJIPEDHYOD-ZOTTZIKWSA-N
MW366.77 g/mol
LogP3.07
Rot. Bonds6

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

(2S)-3-[3-[(2-amino-4,4,4-trifluoro-3-methylbutanoyl)amino]-4-chlorophenyl]-2-methylpropanoic acid (PubChem CID 118106726) has the molecular formula C15H18ClF3N2O3 and a molecular weight of 366.77 g/mol. Its IUPAC name is (2S)-3-[3-[(2-amino-4,4,4-trifluoro-3-methylbutanoyl)amino]-4-chlorophenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name(2S)-3-[3-[(2-amino-4,4,4-trifluoro-3-methylbutanoyl)amino]-4-chlorophenyl]-2-methylpropanoic acid
PubChem CID118106726
Molecular FormulaC15H18ClF3N2O3
Molecular Weight366.77 g/mol
Exact Mass366.10
IUPAC Name(2S)-3-[3-[(2-amino-4,4,4-trifluoro-3-methylbutanoyl)amino]-4-chlorophenyl]-2-methylpropanoic acid
SMILESCC(C(N)C(=O)Nc1cc(C[C@H](C)C(=O)O)ccc1Cl)C(F)(F)F
InChIInChI=1S/C15H18ClF3N2O3/c1-7(14(23)24)5-9-3-4-10(16)11(6-9)21-13(22)12(20)8(2)15(17,18)19/h3-4,6-8,12H,5,20H2,1-2H3,(H,21,22)(H,23,24)/t7-,8?,12?/m0/s1
InChIKeyAGHJYJIPEDHYOD-ZOTTZIKWSA-N
XLogP3.07
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.77
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (2S)-3-[3-[(2-amino-4,4,4-trifluoro-3-methylbutanoyl)amino]-4-chlorophenyl]-2-methylpropanoic 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

(2R)-3-[3-[[(2S)-2-amino-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-chlorophenyl]-2-methylpropanoic acid
CID 118106500
3-[3-[[(2S)-2-amino-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-chlorophenyl]propanoic acid
CID 118106549
ethyl 3-[3-[(2-amino-4,4,4-trifluoro-3-methylbutanoyl)amino]-4-fluorophenyl]-2-methylpropanoate
CID 123977685
3-[3-[[2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-fluorophenyl]-2-methylpropanoic acid
CID 75953801
3-[3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-fluorophenyl]-2-methylpropanoic acid
CID 52918697
ethyl 3-[4-chloro-3-[[4,4,4-trifluoro-3-methyl-2-[4-(2,2,2-trifluoroethyl)phenyl]butanoyl]amino]phenyl]-2-methylpropanoate
CID 76742095
ethyl (2S)-3-[4-chloro-3-[[(3R)-4,4,4-trifluoro-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]phenyl]-2-methylpropanoate
CID 118122161
2-[[4-chloro-3-[[(2S,3R)-2-(4-ethenylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]methyl]-3,3-dimethylbutanoic acid
CID 67216026
ethyl (2S)-3-[4-chloro-3-[[4,4,4-trifluoro-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]phenyl]-2-methylpropanoate
CID 118122134
4-chloro-3-[[2-methyl-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]benzoic acid
CID 141007959
3-[4-chloro-3-[[(2S,3R)-2-(4-chloro-3-methylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]propanoic acid
CID 58288242
2-amino-N-[2-chloro-5-(trifluoromethyl)phenyl]-3-methylbutanamide
CID 24690259

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[3-[(2-amino-4,4,4-trifluoro-3-methylbutanoyl)amino]-4-chlorophenyl]-2-methylpropanoic acid?
The IUPAC name of (2S)-3-[3-[(2-amino-4,4,4-trifluoro-3-methylbutanoyl)amino]-4-chlorophenyl]-2-methylpropanoic acid (CID 118106726) is (2S)-3-[3-[(2-amino-4,4,4-trifluoro-3-methylbutanoyl)amino]-4-chlorophenyl]-2-methylpropanoic acid.
What is the SMILES notation for (2S)-3-[3-[(2-amino-4,4,4-trifluoro-3-methylbutanoyl)amino]-4-chlorophenyl]-2-methylpropanoic acid?
The canonical SMILES for (2S)-3-[3-[(2-amino-4,4,4-trifluoro-3-methylbutanoyl)amino]-4-chlorophenyl]-2-methylpropanoic acid is CC(C(N)C(=O)Nc1cc(C[C@H](C)C(=O)O)ccc1Cl)C(F)(F)F.
What is the InChIKey of (2S)-3-[3-[(2-amino-4,4,4-trifluoro-3-methylbutanoyl)amino]-4-chlorophenyl]-2-methylpropanoic acid?
The InChIKey is AGHJYJIPEDHYOD-ZOTTZIKWSA-N. The full InChI is InChI=1S/C15H18ClF3N2O3/c1-7(14(23)24)5-9-3-4-10(16)11(6-9)21-13(22)12(20)8(2)15(17,18)19/h3-4,6-8,12H,5,20H2,1-2H3,(H,21,22)(H,23,24)/t7-,8?,12?/m0/s1.
What are the key properties of (2S)-3-[3-[(2-amino-4,4,4-trifluoro-3-methylbutanoyl)amino]-4-chlorophenyl]-2-methylpropanoic acid?
(2S)-3-[3-[(2-amino-4,4,4-trifluoro-3-methylbutanoyl)amino]-4-chlorophenyl]-2-methylpropanoic acid has a molecular weight of 366.77 g/mol, XLogP of 3.07, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[3-[(2-amino-4,4,4-trifluoro-3-methylbutanoyl)amino]-4-chlorophenyl]-2-methylpropanoic acid is sourced from PubChem (CID 118106726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).