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

C15H19NO5 — CID 59558859

IUPAC4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-4-oxobutanoic acid
SMILESCC(C)(C)OC(=O)Nc1ccc(C(=O)CCC(=O)O)cc1
InChIInChI=1S/C15H19NO5/c1-15(2,3)21-14(20)16-11-6-4-10(5-7-11)12(17)8-9-13(18)19/h4-7H,8-9H2,1-3H3,(H,16,20)(H,18,19)
InChIKeyWPQLHXFHKAERIE-UHFFFAOYSA-N
MW293.32 g/mol
LogP3.08
Rot. Bonds5

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

4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-4-oxobutanoic acid (PubChem CID 59558859) has the molecular formula C15H19NO5 and a molecular weight of 293.32 g/mol. Its IUPAC name is 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-4-oxobutanoic acid
PubChem CID59558859
Molecular FormulaC15H19NO5
Molecular Weight293.32 g/mol
Exact Mass293.13
IUPAC Name4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-4-oxobutanoic acid
SMILESCC(C)(C)OC(=O)Nc1ccc(C(=O)CCC(=O)O)cc1
InChIInChI=1S/C15H19NO5/c1-15(2,3)21-14(20)16-11-6-4-10(5-7-11)12(17)8-9-13(18)19/h4-7H,8-9H2,1-3H3,(H,16,20)(H,18,19)
InChIKeyWPQLHXFHKAERIE-UHFFFAOYSA-N
XLogP3.08
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-(4-butanoylphenyl)carbamate
CID 69331401
tert-butyl N-[4-(2-chloroacetyl)phenyl]carbamate
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3-[methyl-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]amino]propanoic acid
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3-methyl-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-4-oxobutanoic acid
CID 10733521
4-[3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-4-oxobutanoic acid
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tert-butyl N-phenylcarbamate;ethane;molecular hydrogen
CID 143200199
tert-butyl N-[4-[2-[(4-hydroxybenzoyl)amino]ethylcarbamoyl]phenyl]carbamate
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tert-butyl N-[4-[2-(3-iodophenyl)acetyl]phenyl]carbamate
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tert-butyl N-[4-[[4-[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]benzoyl]phenyl]carbamoyl]phenyl]carbamate
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tert-butyl N-[4-[amino(methyl)carbamoyl]phenyl]carbamate
CID 22419684
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CID 168866198

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-4-oxobutanoic acid?
The IUPAC name of 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-4-oxobutanoic acid (CID 59558859) is 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-4-oxobutanoic acid?
The canonical SMILES for 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-4-oxobutanoic acid is CC(C)(C)OC(=O)Nc1ccc(C(=O)CCC(=O)O)cc1.
What is the InChIKey of 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-4-oxobutanoic acid?
The InChIKey is WPQLHXFHKAERIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO5/c1-15(2,3)21-14(20)16-11-6-4-10(5-7-11)12(17)8-9-13(18)19/h4-7H,8-9H2,1-3H3,(H,16,20)(H,18,19).
What are the key properties of 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-4-oxobutanoic acid?
4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-4-oxobutanoic acid has a molecular weight of 293.32 g/mol, XLogP of 3.08, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-4-oxobutanoic acid is sourced from PubChem (CID 59558859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).