2-hydroxy-2-methyl-3-[[2-(3,3,3-trifluoropropyl)phenyl]carbamoylamino]propanoic acid

C14H17F3N2O4 — CID 122086584

IUPAC2-hydroxy-2-methyl-3-[[2-(3,3,3-trifluoropropyl)phenyl]carbamoylamino]propanoic acid
SMILESCC(O)(CNC(=O)Nc1ccccc1CCC(F)(F)F)C(=O)O
InChIInChI=1S/C14H17F3N2O4/c1-13(23,11(20)21)8-18-12(22)19-10-5-3-2-4-9(10)6-7-14(15,16)17/h2-5,23H,6-8H2,1H3,(H,20,21)(H2,18,19,22)
InChIKeyNQXBGDDTPFEJJD-UHFFFAOYSA-N
MW334.29 g/mol
LogP2.14
Rot. Bonds6

About 2-hydroxy-2-methyl-3-[[2-(3,3,3-trifluoropropyl)phenyl]carbamoylamino]propanoic acid

2-hydroxy-2-methyl-3-[[2-(3,3,3-trifluoropropyl)phenyl]carbamoylamino]propanoic acid (PubChem CID 122086584) has the molecular formula C14H17F3N2O4 and a molecular weight of 334.29 g/mol. Its IUPAC name is 2-hydroxy-2-methyl-3-[[2-(3,3,3-trifluoropropyl)phenyl]carbamoylamino]propanoic acid.

Molecular Properties

Compound Name2-hydroxy-2-methyl-3-[[2-(3,3,3-trifluoropropyl)phenyl]carbamoylamino]propanoic acid
PubChem CID122086584
Molecular FormulaC14H17F3N2O4
Molecular Weight334.29 g/mol
Exact Mass334.11
IUPAC Name2-hydroxy-2-methyl-3-[[2-(3,3,3-trifluoropropyl)phenyl]carbamoylamino]propanoic acid
SMILESCC(O)(CNC(=O)Nc1ccccc1CCC(F)(F)F)C(=O)O
InChIInChI=1S/C14H17F3N2O4/c1-13(23,11(20)21)8-18-12(22)19-10-5-3-2-4-9(10)6-7-14(15,16)17/h2-5,23H,6-8H2,1H3,(H,20,21)(H2,18,19,22)
InChIKeyNQXBGDDTPFEJJD-UHFFFAOYSA-N
XLogP2.14
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.29
LogP ≤ 52.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2-chlorophenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 66173014
1-(2-propylphenyl)-3-(2,2,2-trifluoroethyl)urea
CID 115583957
3-[[2-(tert-butylcarbamoyl)phenyl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 122079913
4-amino-N-[2-(3,3,3-trifluoropropyl)phenyl]butanamide
CID 119344001
2-hydroxy-2-methyl-3-[(2-propan-2-yloxyphenyl)carbamoylamino]propanoic acid
CID 122076220
2-hydroxy-2-methyl-3-[(2-methyl-3-pyridinyl)carbamoylamino]propanoic acid
CID 79044257
(2S)-2-amino-N-[2-(3,3,3-trifluoropropyl)phenyl]propanamide;hydrochloride
CID 119343988
1-(4-hydroxy-2,2-dimethylbutyl)-3-[2-(2,2,2-trifluoroethyl)phenyl]urea
CID 111475443
3-[[2-(azepan-1-yl)phenyl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 122075300
2-hydroxy-3-[2-(2-methoxyethyl)anilino]-2-methylpropanoic acid
CID 102905071
3-[[3-chloro-2-(dimethylamino)phenyl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 122076471
4-[(2-ethylphenyl)carbamoylamino]-3-hydroxy-3-methylbutanoic acid
CID 66001204

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-methyl-3-[[2-(3,3,3-trifluoropropyl)phenyl]carbamoylamino]propanoic acid?
The IUPAC name of 2-hydroxy-2-methyl-3-[[2-(3,3,3-trifluoropropyl)phenyl]carbamoylamino]propanoic acid (CID 122086584) is 2-hydroxy-2-methyl-3-[[2-(3,3,3-trifluoropropyl)phenyl]carbamoylamino]propanoic acid.
What is the SMILES notation for 2-hydroxy-2-methyl-3-[[2-(3,3,3-trifluoropropyl)phenyl]carbamoylamino]propanoic acid?
The canonical SMILES for 2-hydroxy-2-methyl-3-[[2-(3,3,3-trifluoropropyl)phenyl]carbamoylamino]propanoic acid is CC(O)(CNC(=O)Nc1ccccc1CCC(F)(F)F)C(=O)O.
What is the InChIKey of 2-hydroxy-2-methyl-3-[[2-(3,3,3-trifluoropropyl)phenyl]carbamoylamino]propanoic acid?
The InChIKey is NQXBGDDTPFEJJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2O4/c1-13(23,11(20)21)8-18-12(22)19-10-5-3-2-4-9(10)6-7-14(15,16)17/h2-5,23H,6-8H2,1H3,(H,20,21)(H2,18,19,22).
What are the key properties of 2-hydroxy-2-methyl-3-[[2-(3,3,3-trifluoropropyl)phenyl]carbamoylamino]propanoic acid?
2-hydroxy-2-methyl-3-[[2-(3,3,3-trifluoropropyl)phenyl]carbamoylamino]propanoic acid has a molecular weight of 334.29 g/mol, XLogP of 2.14, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-methyl-3-[[2-(3,3,3-trifluoropropyl)phenyl]carbamoylamino]propanoic acid is sourced from PubChem (CID 122086584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).