2-methyl-2-[[4-(3,3,3-trifluoropropyl)benzoyl]amino]propanoic acid

C14H16F3NO3 — CID 120515987

IUPAC2-methyl-2-[[4-(3,3,3-trifluoropropyl)benzoyl]amino]propanoic acid
SMILESCC(C)(NC(=O)c1ccc(CCC(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C14H16F3NO3/c1-13(2,12(20)21)18-11(19)10-5-3-9(4-6-10)7-8-14(15,16)17/h3-6H,7-8H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyBHYGNGLLMGCQRS-UHFFFAOYSA-N
MW303.28 g/mol
LogP2.77
Rot. Bonds5

About 2-methyl-2-[[4-(3,3,3-trifluoropropyl)benzoyl]amino]propanoic acid

2-methyl-2-[[4-(3,3,3-trifluoropropyl)benzoyl]amino]propanoic acid (PubChem CID 120515987) has the molecular formula C14H16F3NO3 and a molecular weight of 303.28 g/mol. Its IUPAC name is 2-methyl-2-[[4-(3,3,3-trifluoropropyl)benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[[4-(3,3,3-trifluoropropyl)benzoyl]amino]propanoic acid
PubChem CID120515987
Molecular FormulaC14H16F3NO3
Molecular Weight303.28 g/mol
Exact Mass303.11
IUPAC Name2-methyl-2-[[4-(3,3,3-trifluoropropyl)benzoyl]amino]propanoic acid
SMILESCC(C)(NC(=O)c1ccc(CCC(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C14H16F3NO3/c1-13(2,12(20)21)18-11(19)10-5-3-9(4-6-10)7-8-14(15,16)17/h3-6H,7-8H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyBHYGNGLLMGCQRS-UHFFFAOYSA-N
XLogP2.77
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 ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-methyl-2-[(4-pentylbenzoyl)amino]propanoic acid
CID 167119423
2-[(4-fluorobenzoyl)amino]-2-methylpropanoic acid
CID 45122380
2-methyl-2-[[4-(2,2,2-trifluoroethoxy)benzoyl]amino]propanoic acid
CID 119187579
2-ethyl-2-[[[4-(3,3,3-trifluoropropyl)benzoyl]amino]methyl]butanoic acid
CID 120533411
2-[[4-(3,3,3-trifluoropropyl)benzoyl]amino]butanoic acid
CID 120523377
2-methyl-2-[[4-(propan-2-yloxymethyl)benzoyl]amino]propanoic acid
CID 61263016
2-methyl-2-[4-[[4-(3,3,3-trifluoropropyl)benzoyl]amino]pyrazol-1-yl]propanoic acid
CID 120697314
2-[[4-(2-methoxyethoxy)benzoyl]amino]-2-methylpropanoic acid
CID 75383535
2-[(4-acetyloxybenzoyl)amino]-2-methylpropanoic acid
CID 11623115
2-[[4-(cyclopropylcarbamoyl)benzoyl]amino]-2-methylpropanoic acid
CID 120516012
4-butyl-N-(4-hydroxy-2-methylbutan-2-yl)benzamide
CID 115968785
3-[propan-2-yl-[4-(3,3,3-trifluoropropyl)benzoyl]amino]propanoic acid
CID 120520159

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[[4-(3,3,3-trifluoropropyl)benzoyl]amino]propanoic acid?
The IUPAC name of 2-methyl-2-[[4-(3,3,3-trifluoropropyl)benzoyl]amino]propanoic acid (CID 120515987) is 2-methyl-2-[[4-(3,3,3-trifluoropropyl)benzoyl]amino]propanoic acid.
What is the SMILES notation for 2-methyl-2-[[4-(3,3,3-trifluoropropyl)benzoyl]amino]propanoic acid?
The canonical SMILES for 2-methyl-2-[[4-(3,3,3-trifluoropropyl)benzoyl]amino]propanoic acid is CC(C)(NC(=O)c1ccc(CCC(F)(F)F)cc1)C(=O)O.
What is the InChIKey of 2-methyl-2-[[4-(3,3,3-trifluoropropyl)benzoyl]amino]propanoic acid?
The InChIKey is BHYGNGLLMGCQRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO3/c1-13(2,12(20)21)18-11(19)10-5-3-9(4-6-10)7-8-14(15,16)17/h3-6H,7-8H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 2-methyl-2-[[4-(3,3,3-trifluoropropyl)benzoyl]amino]propanoic acid?
2-methyl-2-[[4-(3,3,3-trifluoropropyl)benzoyl]amino]propanoic acid has a molecular weight of 303.28 g/mol, XLogP of 2.77, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[[4-(3,3,3-trifluoropropyl)benzoyl]amino]propanoic acid is sourced from PubChem (CID 120515987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).