(2S)-2-[N-(methylcarbamoyl)-4-(trifluoromethyl)anilino]propanoic acid

C12H13F3N2O3 — CID 70484503

IUPAC(2S)-2-[N-(methylcarbamoyl)-4-(trifluoromethyl)anilino]propanoic acid
SMILESCNC(=O)N(c1ccc(C(F)(F)F)cc1)[C@@H](C)C(=O)O
InChIInChI=1S/C12H13F3N2O3/c1-7(10(18)19)17(11(20)16-2)9-5-3-8(4-6-9)12(13,14)15/h3-7H,1-2H3,(H,16,20)(H,18,19)/t7-/m0/s1
InChIKeyPZBGJSPIJLAWHX-ZETCQYMHSA-N
MW290.24 g/mol
LogP2.32
Rot. Bonds3

About (2S)-2-[N-(methylcarbamoyl)-4-(trifluoromethyl)anilino]propanoic acid

(2S)-2-[N-(methylcarbamoyl)-4-(trifluoromethyl)anilino]propanoic acid (PubChem CID 70484503) has the molecular formula C12H13F3N2O3 and a molecular weight of 290.24 g/mol. Its IUPAC name is (2S)-2-[N-(methylcarbamoyl)-4-(trifluoromethyl)anilino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[N-(methylcarbamoyl)-4-(trifluoromethyl)anilino]propanoic acid
PubChem CID70484503
Molecular FormulaC12H13F3N2O3
Molecular Weight290.24 g/mol
Exact Mass290.09
IUPAC Name(2S)-2-[N-(methylcarbamoyl)-4-(trifluoromethyl)anilino]propanoic acid
SMILESCNC(=O)N(c1ccc(C(F)(F)F)cc1)[C@@H](C)C(=O)O
InChIInChI=1S/C12H13F3N2O3/c1-7(10(18)19)17(11(20)16-2)9-5-3-8(4-6-9)12(13,14)15/h3-7H,1-2H3,(H,16,20)(H,18,19)/t7-/m0/s1
InChIKeyPZBGJSPIJLAWHX-ZETCQYMHSA-N
XLogP2.32
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.24
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(1S)-1-cyanoethyl]-1-methyl-1-[4-(trifluoromethyl)phenyl]urea
CID 125488846
2-methyl-3-[N-propyl-4-(trifluoromethyl)anilino]propanoic acid
CID 82317921
methyl-[4-(trifluoromethyl)phenyl]carbamic acid
CID 54260410
(2R)-2-(methylamino)-2-[4-(trifluoromethyl)phenyl]acetic acid
CID 93280035
2-(methylamino)-2-[4-(trifluoromethyl)phenyl]acetic acid
CID 43753723
2-methyl-3-[N-(2-methylpropyl)-4-(trifluoromethyl)anilino]propanoic acid
CID 82319389
2-[N-methyl-4-(trifluoromethyl)anilino]butanoic acid
CID 62648084
3-hydroxy-2-[[4-(trifluoromethyl)benzoyl]amino]butanoic acid
CID 24707245
2-[N-methyl-4-(trifluoromethyl)anilino]-2-oxoacetic acid
CID 83630391
2-methyl-3-oxo-3-[4-(trifluoromethyl)phenyl]propanoic acid
CID 53430718
N,N-di(propan-2-yl)-4-(trifluoromethyl)aniline
CID 146165674
N-methyl-3-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]butanamide
CID 50970573

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[N-(methylcarbamoyl)-4-(trifluoromethyl)anilino]propanoic acid?
The IUPAC name of (2S)-2-[N-(methylcarbamoyl)-4-(trifluoromethyl)anilino]propanoic acid (CID 70484503) is (2S)-2-[N-(methylcarbamoyl)-4-(trifluoromethyl)anilino]propanoic acid.
What is the SMILES notation for (2S)-2-[N-(methylcarbamoyl)-4-(trifluoromethyl)anilino]propanoic acid?
The canonical SMILES for (2S)-2-[N-(methylcarbamoyl)-4-(trifluoromethyl)anilino]propanoic acid is CNC(=O)N(c1ccc(C(F)(F)F)cc1)[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-[N-(methylcarbamoyl)-4-(trifluoromethyl)anilino]propanoic acid?
The InChIKey is PZBGJSPIJLAWHX-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H13F3N2O3/c1-7(10(18)19)17(11(20)16-2)9-5-3-8(4-6-9)12(13,14)15/h3-7H,1-2H3,(H,16,20)(H,18,19)/t7-/m0/s1.
What are the key properties of (2S)-2-[N-(methylcarbamoyl)-4-(trifluoromethyl)anilino]propanoic acid?
(2S)-2-[N-(methylcarbamoyl)-4-(trifluoromethyl)anilino]propanoic acid has a molecular weight of 290.24 g/mol, XLogP of 2.32, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[N-(methylcarbamoyl)-4-(trifluoromethyl)anilino]propanoic acid is sourced from PubChem (CID 70484503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).