3-methyl-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-4-oxobutanoic acid

C16H21NO5 — CID 10733521

IUPAC3-methyl-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-4-oxobutanoic acid
SMILESCC(CC(=O)O)C(=O)c1ccc(NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C16H21NO5/c1-10(9-13(18)19)14(20)11-5-7-12(8-6-11)17-15(21)22-16(2,3)4/h5-8,10H,9H2,1-4H3,(H,17,21)(H,18,19)
InChIKeyMCGIJYCMADHZNY-UHFFFAOYSA-N
MW307.35 g/mol
LogP3.33
Rot. Bonds5

About 3-methyl-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-4-oxobutanoic acid

3-methyl-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-4-oxobutanoic acid (PubChem CID 10733521) has the molecular formula C16H21NO5 and a molecular weight of 307.35 g/mol. Its IUPAC name is 3-methyl-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-methyl-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-4-oxobutanoic acid
PubChem CID10733521
Molecular FormulaC16H21NO5
Molecular Weight307.35 g/mol
Exact Mass307.14
IUPAC Name3-methyl-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-4-oxobutanoic acid
SMILESCC(CC(=O)O)C(=O)c1ccc(NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C16H21NO5/c1-10(9-13(18)19)14(20)11-5-7-12(8-6-11)17-15(21)22-16(2,3)4/h5-8,10H,9H2,1-4H3,(H,17,21)(H,18,19)
InChIKeyMCGIJYCMADHZNY-UHFFFAOYSA-N
XLogP3.33
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-4-oxobutanoic acid
CID 59558859
tert-butyl N-[4-(1-methoxypropan-2-ylcarbamoyl)phenyl]carbamate
CID 45351440
(2S)-3-hydroxy-2-[[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]benzoyl]amino]propanoic acid
CID 169151189
tert-butyl N-(4-propan-2-ylphenyl)carbamate
CID 10868278
methyl (2S)-3-hydroxy-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]propanoate
CID 9278088
[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8647129
tert-butyl N-[4-(2-chloroacetyl)phenyl]carbamate
CID 74788467
tert-butyl N-[4-[(2-phenylacetyl)amino]phenyl]carbamate
CID 54013674
tert-butyl N-(4-butanoylphenyl)carbamate
CID 69331401
[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8647287
[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8647289
tert-butyl N-[4-[[4-[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]benzoyl]phenyl]carbamoyl]phenyl]carbamate
CID 67687065

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-4-oxobutanoic acid?
The IUPAC name of 3-methyl-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-4-oxobutanoic acid (CID 10733521) is 3-methyl-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-4-oxobutanoic acid.
What is the SMILES notation for 3-methyl-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-4-oxobutanoic acid?
The canonical SMILES for 3-methyl-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-4-oxobutanoic acid is CC(CC(=O)O)C(=O)c1ccc(NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of 3-methyl-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-4-oxobutanoic acid?
The InChIKey is MCGIJYCMADHZNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO5/c1-10(9-13(18)19)14(20)11-5-7-12(8-6-11)17-15(21)22-16(2,3)4/h5-8,10H,9H2,1-4H3,(H,17,21)(H,18,19).
What are the key properties of 3-methyl-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-4-oxobutanoic acid?
3-methyl-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-4-oxobutanoic acid has a molecular weight of 307.35 g/mol, XLogP of 3.33, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-4-oxobutanoic acid is sourced from PubChem (CID 10733521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).