3-[propan-2-yl-[4-(trifluoromethoxy)benzoyl]amino]propanoic acid

C14H16F3NO4 — CID 119207584

IUPAC3-[propan-2-yl-[4-(trifluoromethoxy)benzoyl]amino]propanoic acid
SMILESCC(C)N(CCC(=O)O)C(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C14H16F3NO4/c1-9(2)18(8-7-12(19)20)13(21)10-3-5-11(6-4-10)22-14(15,16)17/h3-6,9H,7-8H2,1-2H3,(H,19,20)
InChIKeyYDDXGZLRQLVFSX-UHFFFAOYSA-N
MW319.28 g/mol
LogP2.91
Rot. Bonds6

About 3-[propan-2-yl-[4-(trifluoromethoxy)benzoyl]amino]propanoic acid

3-[propan-2-yl-[4-(trifluoromethoxy)benzoyl]amino]propanoic acid (PubChem CID 119207584) has the molecular formula C14H16F3NO4 and a molecular weight of 319.28 g/mol. Its IUPAC name is 3-[propan-2-yl-[4-(trifluoromethoxy)benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[propan-2-yl-[4-(trifluoromethoxy)benzoyl]amino]propanoic acid
PubChem CID119207584
Molecular FormulaC14H16F3NO4
Molecular Weight319.28 g/mol
Exact Mass319.10
IUPAC Name3-[propan-2-yl-[4-(trifluoromethoxy)benzoyl]amino]propanoic acid
SMILESCC(C)N(CCC(=O)O)C(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C14H16F3NO4/c1-9(2)18(8-7-12(19)20)13(21)10-3-5-11(6-4-10)22-14(15,16)17/h3-6,9H,7-8H2,1-2H3,(H,19,20)
InChIKeyYDDXGZLRQLVFSX-UHFFFAOYSA-N
XLogP2.91
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.28
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-hydroxyethyl)-N-propan-2-yl-4-(trifluoromethoxy)benzamide
CID 43573749
3-[methyl-[4-(trifluoromethoxy)benzoyl]amino]propanoic acid
CID 60988631
3-[propan-2-yl-[4-(3,3,3-trifluoropropyl)benzoyl]amino]propanoic acid
CID 120520159
N,N-di(propan-2-yl)-4-(trifluoromethoxy)benzamide;ethane
CID 143270772
3-[(3-methoxy-4-methylbenzoyl)-propan-2-ylamino]propanoic acid
CID 60831904
2-[2-carboxyethyl-(4-fluorobenzoyl)amino]propanoic acid
CID 82324857
3-[propan-2-yl-[2-(trifluoromethyl)benzoyl]amino]propanoic acid
CID 60830546
3-[(3-iodo-4-methylbenzoyl)-propan-2-ylamino]propanoic acid
CID 119207059
N,N-ditert-butyl-4-(trifluoromethoxy)benzamide
CID 59614232
N-(2-aminopropyl)-4-(trifluoromethoxy)benzamide
CID 116629079
3-[2-methylpropyl-[3-(trifluoromethoxy)benzoyl]amino]propanoic acid
CID 120516436
3-[propan-2-yl(quinoxaline-6-carbonyl)amino]propanoic acid
CID 62849526

Frequently Asked Questions

What is the IUPAC name of 3-[propan-2-yl-[4-(trifluoromethoxy)benzoyl]amino]propanoic acid?
The IUPAC name of 3-[propan-2-yl-[4-(trifluoromethoxy)benzoyl]amino]propanoic acid (CID 119207584) is 3-[propan-2-yl-[4-(trifluoromethoxy)benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[propan-2-yl-[4-(trifluoromethoxy)benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[propan-2-yl-[4-(trifluoromethoxy)benzoyl]amino]propanoic acid is CC(C)N(CCC(=O)O)C(=O)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 3-[propan-2-yl-[4-(trifluoromethoxy)benzoyl]amino]propanoic acid?
The InChIKey is YDDXGZLRQLVFSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO4/c1-9(2)18(8-7-12(19)20)13(21)10-3-5-11(6-4-10)22-14(15,16)17/h3-6,9H,7-8H2,1-2H3,(H,19,20).
What are the key properties of 3-[propan-2-yl-[4-(trifluoromethoxy)benzoyl]amino]propanoic acid?
3-[propan-2-yl-[4-(trifluoromethoxy)benzoyl]amino]propanoic acid has a molecular weight of 319.28 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[propan-2-yl-[4-(trifluoromethoxy)benzoyl]amino]propanoic acid is sourced from PubChem (CID 119207584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).