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

C16H20F3NO3 — CID 120520159

IUPAC3-[propan-2-yl-[4-(3,3,3-trifluoropropyl)benzoyl]amino]propanoic acid
SMILESCC(C)N(CCC(=O)O)C(=O)c1ccc(CCC(F)(F)F)cc1
InChIInChI=1S/C16H20F3NO3/c1-11(2)20(10-8-14(21)22)15(23)13-5-3-12(4-6-13)7-9-16(17,18)19/h3-6,11H,7-10H2,1-2H3,(H,21,22)
InChIKeyNVBHKBPXDWJIMV-UHFFFAOYSA-N
MW331.33 g/mol
LogP3.51
Rot. Bonds7

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

3-[propan-2-yl-[4-(3,3,3-trifluoropropyl)benzoyl]amino]propanoic acid (PubChem CID 120520159) has the molecular formula C16H20F3NO3 and a molecular weight of 331.33 g/mol. Its IUPAC name is 3-[propan-2-yl-[4-(3,3,3-trifluoropropyl)benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[propan-2-yl-[4-(3,3,3-trifluoropropyl)benzoyl]amino]propanoic acid
PubChem CID120520159
Molecular FormulaC16H20F3NO3
Molecular Weight331.33 g/mol
Exact Mass331.14
IUPAC Name3-[propan-2-yl-[4-(3,3,3-trifluoropropyl)benzoyl]amino]propanoic acid
SMILESCC(C)N(CCC(=O)O)C(=O)c1ccc(CCC(F)(F)F)cc1
InChIInChI=1S/C16H20F3NO3/c1-11(2)20(10-8-14(21)22)15(23)13-5-3-12(4-6-13)7-9-16(17,18)19/h3-6,11H,7-10H2,1-2H3,(H,21,22)
InChIKeyNVBHKBPXDWJIMV-UHFFFAOYSA-N
XLogP3.51
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[propan-2-yl-[4-(trifluoromethoxy)benzoyl]amino]propanoic acid
CID 119207584
3-[(3-iodo-4-methylbenzoyl)-propan-2-ylamino]propanoic acid
CID 119207059
4-[(4-hydroxybenzoyl)-propan-2-ylamino]butanoic acid
CID 54926331
4-[(4-methylbenzoyl)-propan-2-ylamino]butanoic acid
CID 54926186
2-[2-carboxyethyl-(4-fluorobenzoyl)amino]propanoic acid
CID 82324857
3-[propan-2-yl-[2-(trifluoromethyl)benzoyl]amino]propanoic acid
CID 60830546
3-[propan-2-yl(quinoxaline-6-carbonyl)amino]propanoic acid
CID 62849526
4-(2-hydroxyethylamino)-N-(2-phenylethyl)-N-propan-2-ylbenzamide
CID 174639834
4-[(3,4-difluorobenzoyl)-propan-2-ylamino]butanoic acid
CID 60826122
3-[(3-methoxy-4-methylbenzoyl)-propan-2-ylamino]propanoic acid
CID 60831904
2-[benzoyl(2-carboxyethyl)amino]propanoic acid
CID 82324506
4-hydroxy-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzamide
CID 55009058

Frequently Asked Questions

What is the IUPAC name of 3-[propan-2-yl-[4-(3,3,3-trifluoropropyl)benzoyl]amino]propanoic acid?
The IUPAC name of 3-[propan-2-yl-[4-(3,3,3-trifluoropropyl)benzoyl]amino]propanoic acid (CID 120520159) is 3-[propan-2-yl-[4-(3,3,3-trifluoropropyl)benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[propan-2-yl-[4-(3,3,3-trifluoropropyl)benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[propan-2-yl-[4-(3,3,3-trifluoropropyl)benzoyl]amino]propanoic acid is CC(C)N(CCC(=O)O)C(=O)c1ccc(CCC(F)(F)F)cc1.
What is the InChIKey of 3-[propan-2-yl-[4-(3,3,3-trifluoropropyl)benzoyl]amino]propanoic acid?
The InChIKey is NVBHKBPXDWJIMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3NO3/c1-11(2)20(10-8-14(21)22)15(23)13-5-3-12(4-6-13)7-9-16(17,18)19/h3-6,11H,7-10H2,1-2H3,(H,21,22).
What are the key properties of 3-[propan-2-yl-[4-(3,3,3-trifluoropropyl)benzoyl]amino]propanoic acid?
3-[propan-2-yl-[4-(3,3,3-trifluoropropyl)benzoyl]amino]propanoic acid has a molecular weight of 331.33 g/mol, XLogP of 3.51, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[propan-2-yl-[4-(3,3,3-trifluoropropyl)benzoyl]amino]propanoic acid is sourced from PubChem (CID 120520159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).