3-[propan-2-yl-[2-(trifluoromethyl)benzoyl]amino]propanoic acid

C14H16F3NO3 — CID 60830546

IUPAC3-[propan-2-yl-[2-(trifluoromethyl)benzoyl]amino]propanoic acid
SMILESCC(C)N(CCC(=O)O)C(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C14H16F3NO3/c1-9(2)18(8-7-12(19)20)13(21)10-5-3-4-6-11(10)14(15,16)17/h3-6,9H,7-8H2,1-2H3,(H,19,20)
InChIKeyDVCSTUWLZNBPCK-UHFFFAOYSA-N
MW303.28 g/mol
LogP3.03
Rot. Bonds5

About 3-[propan-2-yl-[2-(trifluoromethyl)benzoyl]amino]propanoic acid

3-[propan-2-yl-[2-(trifluoromethyl)benzoyl]amino]propanoic acid (PubChem CID 60830546) has the molecular formula C14H16F3NO3 and a molecular weight of 303.28 g/mol. Its IUPAC name is 3-[propan-2-yl-[2-(trifluoromethyl)benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[propan-2-yl-[2-(trifluoromethyl)benzoyl]amino]propanoic acid
PubChem CID60830546
Molecular FormulaC14H16F3NO3
Molecular Weight303.28 g/mol
Exact Mass303.11
IUPAC Name3-[propan-2-yl-[2-(trifluoromethyl)benzoyl]amino]propanoic acid
SMILESCC(C)N(CCC(=O)O)C(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C14H16F3NO3/c1-9(2)18(8-7-12(19)20)13(21)10-5-3-4-6-11(10)14(15,16)17/h3-6,9H,7-8H2,1-2H3,(H,19,20)
InChIKeyDVCSTUWLZNBPCK-UHFFFAOYSA-N
XLogP3.03
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.28
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(3-aminopropyl)-N-propan-2-yl-2-(trifluoromethyl)benzamide
CID 43136696
3-[(2-hydroxybenzoyl)-propan-2-ylamino]propanoic acid
CID 60830374
2-[butan-2-yl-[2-(trifluoromethyl)benzoyl]amino]acetic acid
CID 60827561
(4R)-4-[[2-(trifluoromethyl)benzoyl]amino]pentanoic acid
CID 95359045
4-methyl-5-[[2-(trifluoromethyl)benzoyl]amino]pentanoic acid
CID 82009837
N-(3-bromopropyl)-2-fluoro-N-propan-2-yl-3-(trifluoromethyl)benzamide
CID 80656669
4-[propan-2-yl-[[2-(trifluoromethyl)phenyl]methyl]amino]butanoic acid
CID 60833320
3-[1H-indole-3-carbonyl(propan-2-yl)amino]propanoic acid
CID 60830552
2-[2-carboxyethyl-(2-methylbenzoyl)amino]propanoic acid
CID 82324587
3-[(2,4-dichlorobenzoyl)-propan-2-ylamino]propanoic acid
CID 60830882
N-(2-bromopropyl)-N-methyl-2-(trifluoromethyl)benzamide
CID 80665083
3-[propan-2-yl-[4-(trifluoromethoxy)benzoyl]amino]propanoic acid
CID 119207584

Frequently Asked Questions

What is the IUPAC name of 3-[propan-2-yl-[2-(trifluoromethyl)benzoyl]amino]propanoic acid?
The IUPAC name of 3-[propan-2-yl-[2-(trifluoromethyl)benzoyl]amino]propanoic acid (CID 60830546) is 3-[propan-2-yl-[2-(trifluoromethyl)benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[propan-2-yl-[2-(trifluoromethyl)benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[propan-2-yl-[2-(trifluoromethyl)benzoyl]amino]propanoic acid is CC(C)N(CCC(=O)O)C(=O)c1ccccc1C(F)(F)F.
What is the InChIKey of 3-[propan-2-yl-[2-(trifluoromethyl)benzoyl]amino]propanoic acid?
The InChIKey is DVCSTUWLZNBPCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO3/c1-9(2)18(8-7-12(19)20)13(21)10-5-3-4-6-11(10)14(15,16)17/h3-6,9H,7-8H2,1-2H3,(H,19,20).
What are the key properties of 3-[propan-2-yl-[2-(trifluoromethyl)benzoyl]amino]propanoic acid?
3-[propan-2-yl-[2-(trifluoromethyl)benzoyl]amino]propanoic acid has a molecular weight of 303.28 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[propan-2-yl-[2-(trifluoromethyl)benzoyl]amino]propanoic acid is sourced from PubChem (CID 60830546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).