2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-(trifluoromethyl)phenyl]butanoic acid

C16H20F3NO4 — CID 91623690

IUPAC2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-(trifluoromethyl)phenyl]butanoic acid
SMILESCC(C)(C)OC(=O)NC(CCc1cccc(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C16H20F3NO4/c1-15(2,3)24-14(23)20-12(13(21)22)8-7-10-5-4-6-11(9-10)16(17,18)19/h4-6,9,12H,7-8H2,1-3H3,(H,20,23)(H,21,22)
InChIKeyAILCRXQIDUAVMW-UHFFFAOYSA-N
MW347.33 g/mol
LogP3.62
Rot. Bonds5

About 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-(trifluoromethyl)phenyl]butanoic acid

2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-(trifluoromethyl)phenyl]butanoic acid (PubChem CID 91623690) has the molecular formula C16H20F3NO4 and a molecular weight of 347.33 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-(trifluoromethyl)phenyl]butanoic acid.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-(trifluoromethyl)phenyl]butanoic acid
PubChem CID91623690
Molecular FormulaC16H20F3NO4
Molecular Weight347.33 g/mol
Exact Mass347.13
IUPAC Name2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-(trifluoromethyl)phenyl]butanoic acid
SMILESCC(C)(C)OC(=O)NC(CCc1cccc(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C16H20F3NO4/c1-15(2,3)24-14(23)20-12(13(21)22)8-7-10-5-4-6-11(9-10)16(17,18)19/h4-6,9,12H,7-8H2,1-3H3,(H,20,23)(H,21,22)
InChIKeyAILCRXQIDUAVMW-UHFFFAOYSA-N
XLogP3.62
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.33
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[3-fluoro-4-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 156691168
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-(trifluoromethyl)phenyl]propanoate
CID 7020839
2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-(trifluoromethyl)phenyl]butanoic acid
CID 91623691
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid
CID 2761801
2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4-(trifluoromethoxy)phenyl]butanoic acid
CID 156757817
(2S)-4-(4-iodophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 172894211
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-(trifluoromethyl)phenyl]acetic acid
CID 24903486
2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-(trifluoromethyl)phenyl]acetic acid
CID 22309176
2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-(trifluoromethoxy)phenyl]butanoic acid
CID 156757814
benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-6-[[3-(trifluoromethyl)phenyl]methylamino]hexyl]carbamate
CID 118411707
tert-butyl N-[1-(hydroxyamino)-1-oxo-4-phenylbutan-2-yl]carbamate
CID 74947129
(2S)-5-amino-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]-5-oxopentanoic acid
CID 153286593

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-(trifluoromethyl)phenyl]butanoic acid?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-(trifluoromethyl)phenyl]butanoic acid (CID 91623690) is 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-(trifluoromethyl)phenyl]butanoic acid.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-(trifluoromethyl)phenyl]butanoic acid?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-(trifluoromethyl)phenyl]butanoic acid is CC(C)(C)OC(=O)NC(CCc1cccc(C(F)(F)F)c1)C(=O)O.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-(trifluoromethyl)phenyl]butanoic acid?
The InChIKey is AILCRXQIDUAVMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3NO4/c1-15(2,3)24-14(23)20-12(13(21)22)8-7-10-5-4-6-11(9-10)16(17,18)19/h4-6,9,12H,7-8H2,1-3H3,(H,20,23)(H,21,22).
What are the key properties of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-(trifluoromethyl)phenyl]butanoic acid?
2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-(trifluoromethyl)phenyl]butanoic acid has a molecular weight of 347.33 g/mol, XLogP of 3.62, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-(trifluoromethyl)phenyl]butanoic acid is sourced from PubChem (CID 91623690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).