5-(((Tert-butoxy)carbonyl)amino)-3-(trifluoromethyl)pentanoic acid

C11H18F3NO4 — CID 50986501

IUPAC5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)pentanoic acid
SMILESCC(C)(C)OC(=O)NCCC(CC(=O)O)C(F)(F)F
InChIInChI=1S/C11H18F3NO4/c1-10(2,3)19-9(18)15-5-4-7(6-8(16)17)11(12,13)14/h7H,4-6H2,1-3H3,(H,15,18)(H,16,17)
InChIKeyVBVHGWGVTGSANP-UHFFFAOYSA-N
MW285.26 g/mol
LogP2.20
Rot. Bonds7

About 5-(((Tert-butoxy)carbonyl)amino)-3-(trifluoromethyl)pentanoic acid

5-(((Tert-butoxy)carbonyl)amino)-3-(trifluoromethyl)pentanoic acid (PubChem CID 50986501) has the molecular formula C11H18F3NO4 and a molecular weight of 285.26 g/mol. Its IUPAC name is 5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)pentanoic acid.

Molecular Properties

Compound Name5-(((Tert-butoxy)carbonyl)amino)-3-(trifluoromethyl)pentanoic acid
PubChem CID50986501
Molecular FormulaC11H18F3NO4
Molecular Weight285.26 g/mol
Exact Mass285.12
IUPAC Name5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)pentanoic acid
SMILESCC(C)(C)OC(=O)NCCC(CC(=O)O)C(F)(F)F
InChIInChI=1S/C11H18F3NO4/c1-10(2,3)19-9(18)15-5-4-7(6-8(16)17)11(12,13)14/h7H,4-6H2,1-3H3,(H,15,18)(H,16,17)
InChIKeyVBVHGWGVTGSANP-UHFFFAOYSA-N
XLogP2.20
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms19
Complexity323

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.26
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-(((Tert-butoxy)carbonyl)amino)pentanoic acid
CID 545848
5-[(2-Methylpropan-2-yl)oxycarbonylamino]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pentanoic acid
CID 2998488
Ctk1A0455
CID 10910913
(1R,2R)-2-((((tert-butoxy)carbonyl)amino)methyl)cyclopropane-1-carboxylic acid
CID 10465863
2-{[(Tert-butoxy)carbonyl]amino}-5,5,5-trifluoro-3-methylpentanoic acid
CID 21902139
4-({[(Tert-butoxy)carbonyl]amino}methyl)-5,5,5-trifluoropentanoic acid
CID 50986490
3-({[(Tert-butoxy)carbonyl]amino}methyl)cyclobutane-1-carboxylic acid
CID 73425032
5-{[(Tert-butoxy)carbonyl]amino}-2,2-dimethylpentanoicacid
CID 138987433
2-[(2-Methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)pentanoic acid
CID 77985797
(2S,3S)-2-(tert-Butoxycarbonylamino)-3-methyl-5,5,5-trifluoropentanoic acid
CID 87730171
5-{[(Tert-butoxy)carbonyl]amino}-2-(trifluoromethyl)pentanoic acid
CID 50986504
rac-(1R,2S)-2-({[(tert-butoxy)carbonyl]amino}methyl)cyclopropane-1-carboxylic acid
CID 93502926

Frequently Asked Questions

What is the IUPAC name of 5-(((Tert-butoxy)carbonyl)amino)-3-(trifluoromethyl)pentanoic acid?
The IUPAC name of 5-(((Tert-butoxy)carbonyl)amino)-3-(trifluoromethyl)pentanoic acid (CID 50986501) is 5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)pentanoic acid.
What is the SMILES notation for 5-(((Tert-butoxy)carbonyl)amino)-3-(trifluoromethyl)pentanoic acid?
The canonical SMILES for 5-(((Tert-butoxy)carbonyl)amino)-3-(trifluoromethyl)pentanoic acid is CC(C)(C)OC(=O)NCCC(CC(=O)O)C(F)(F)F.
What is the InChIKey of 5-(((Tert-butoxy)carbonyl)amino)-3-(trifluoromethyl)pentanoic acid?
The InChIKey is VBVHGWGVTGSANP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3NO4/c1-10(2,3)19-9(18)15-5-4-7(6-8(16)17)11(12,13)14/h7H,4-6H2,1-3H3,(H,15,18)(H,16,17).
What are the key properties of 5-(((Tert-butoxy)carbonyl)amino)-3-(trifluoromethyl)pentanoic acid?
5-(((Tert-butoxy)carbonyl)amino)-3-(trifluoromethyl)pentanoic acid has a molecular weight of 285.26 g/mol, XLogP of 2.20, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(((Tert-butoxy)carbonyl)amino)-3-(trifluoromethyl)pentanoic acid is sourced from PubChem (CID 50986501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).