3-(4-fluorophenyl)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

C16H22FNO4 — CID 167741154

IUPAC3-(4-fluorophenyl)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILESCC(C)(C)OC(=O)NC(C(=O)O)C(C)(C)c1ccc(F)cc1
InChIInChI=1S/C16H22FNO4/c1-15(2,3)22-14(21)18-12(13(19)20)16(4,5)10-6-8-11(17)9-7-10/h6-9,12H,1-5H3,(H,18,21)(H,19,20)
InChIKeyOILGRLWBTQFCIH-UHFFFAOYSA-N
MW311.35 g/mol
LogP3.08
Rot. Bonds4

About 3-(4-fluorophenyl)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

3-(4-fluorophenyl)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (PubChem CID 167741154) has the molecular formula C16H22FNO4 and a molecular weight of 311.35 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.

Molecular Properties

Compound Name3-(4-fluorophenyl)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
PubChem CID167741154
Molecular FormulaC16H22FNO4
Molecular Weight311.35 g/mol
Exact Mass311.15
IUPAC Name3-(4-fluorophenyl)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILESCC(C)(C)OC(=O)NC(C(=O)O)C(C)(C)c1ccc(F)cc1
InChIInChI=1S/C16H22FNO4/c1-15(2,3)22-14(21)18-12(13(19)20)16(4,5)10-6-8-11(17)9-7-10/h6-9,12H,1-5H3,(H,18,21)(H,19,20)
InChIKeyOILGRLWBTQFCIH-UHFFFAOYSA-N
XLogP3.08
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.35
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-3-(4-bromophenyl)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 67986802
3-(4-fluorophenyl)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid
CID 167718764
tert-butyl N-[1-(4-fluorophenyl)ethyl]carbamate
CID 63787964
tert-butyl N-[(S)-cyano-(4-fluorophenyl)methyl]carbamate
CID 51723373
(3R)-3-(4-fluorophenyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 125458102
3-(4-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2734583
(2R)-3-(4-fluorophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 58736947
[(2R)-1,1-bis(4-fluorophenyl)-1-hydroxypropan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 162769122
(2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfonyl-3-phenylbutanoic acid
CID 67719492
(2S,3R)-3-[(4-fluorophenyl)methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 164605041
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-(trifluoromethyl)phenyl]acetic acid
CID 25417845
tert-butyl N-[1-(2,5-difluorophenyl)ethyl]carbamate
CID 63787990

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The IUPAC name of 3-(4-fluorophenyl)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (CID 167741154) is 3-(4-fluorophenyl)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.
What is the SMILES notation for 3-(4-fluorophenyl)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The canonical SMILES for 3-(4-fluorophenyl)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is CC(C)(C)OC(=O)NC(C(=O)O)C(C)(C)c1ccc(F)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The InChIKey is OILGRLWBTQFCIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO4/c1-15(2,3)22-14(21)18-12(13(19)20)16(4,5)10-6-8-11(17)9-7-10/h6-9,12H,1-5H3,(H,18,21)(H,19,20).
What are the key properties of 3-(4-fluorophenyl)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
3-(4-fluorophenyl)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid has a molecular weight of 311.35 g/mol, XLogP of 3.08, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is sourced from PubChem (CID 167741154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).