6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-oxohexanoic acid

C17H23NO5 — CID 70436873

IUPAC6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-oxohexanoic acid
SMILESCC(C)(C)OC(=O)Nc1ccc(CCCC(=O)CC(=O)O)cc1
InChIInChI=1S/C17H23NO5/c1-17(2,3)23-16(22)18-13-9-7-12(8-10-13)5-4-6-14(19)11-15(20)21/h7-10H,4-6,11H2,1-3H3,(H,18,22)(H,20,21)
InChIKeyCCUQPOWIYIZIIM-UHFFFAOYSA-N
MW321.37 g/mol
LogP3.40
Rot. Bonds7

About 6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-oxohexanoic acid

6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-oxohexanoic acid (PubChem CID 70436873) has the molecular formula C17H23NO5 and a molecular weight of 321.37 g/mol. Its IUPAC name is 6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-oxohexanoic acid.

Molecular Properties

Compound Name6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-oxohexanoic acid
PubChem CID70436873
Molecular FormulaC17H23NO5
Molecular Weight321.37 g/mol
Exact Mass321.16
IUPAC Name6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-oxohexanoic acid
SMILESCC(C)(C)OC(=O)Nc1ccc(CCCC(=O)CC(=O)O)cc1
InChIInChI=1S/C17H23NO5/c1-17(2,3)23-16(22)18-13-9-7-12(8-10-13)5-4-6-14(19)11-15(20)21/h7-10H,4-6,11H2,1-3H3,(H,18,22)(H,20,21)
InChIKeyCCUQPOWIYIZIIM-UHFFFAOYSA-N
XLogP3.40
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[4-(7-methyloctyl)phenyl]carbamate
CID 66988932
3-[methyl-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]amino]propanoic acid
CID 170914560
4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyldisulfanyl]butanoic acid
CID 176905106
tert-butyl N-[4-[2-(4-fluorophenyl)ethylamino]phenyl]carbamate
CID 112983477
tert-butyl N-[4-[4-[4-[3-tri(propan-2-yl)silylsulfanylpropyl]phenyl]phenyl]phenyl]carbamate
CID 46866944
4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-4-oxobutanoic acid
CID 59558859
4-[4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]butanoic acid
CID 117108437
tert-butyl N-(4-sulfanylphenyl)carbamate
CID 59412418
tert-butyl N-[4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butyl]phenyl]carbamate
CID 166116802
4-[4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]butanoic acid
CID 117478859
tert-butyl N-[4-[3-(propan-2-ylsulfamoylamino)propyl]phenyl]carbamate
CID 110613438
tert-butyl N-[4-[(2-phenylacetyl)amino]phenyl]carbamate
CID 54013674

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-oxohexanoic acid?
The IUPAC name of 6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-oxohexanoic acid (CID 70436873) is 6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-oxohexanoic acid.
What is the SMILES notation for 6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-oxohexanoic acid?
The canonical SMILES for 6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-oxohexanoic acid is CC(C)(C)OC(=O)Nc1ccc(CCCC(=O)CC(=O)O)cc1.
What is the InChIKey of 6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-oxohexanoic acid?
The InChIKey is CCUQPOWIYIZIIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO5/c1-17(2,3)23-16(22)18-13-9-7-12(8-10-13)5-4-6-14(19)11-15(20)21/h7-10H,4-6,11H2,1-3H3,(H,18,22)(H,20,21).
What are the key properties of 6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-oxohexanoic acid?
6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-oxohexanoic acid has a molecular weight of 321.37 g/mol, XLogP of 3.40, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-oxohexanoic acid is sourced from PubChem (CID 70436873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).