[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 4-(3-methylphenoxy)butanoate

C17H24N2O5 — CID 7148006

IUPAC[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 4-(3-methylphenoxy)butanoate
SMILESCc1cccc(OCCCC(=O)OCC(=O)NC(=O)NC(C)C)c1
InChIInChI=1S/C17H24N2O5/c1-12(2)18-17(22)19-15(20)11-24-16(21)8-5-9-23-14-7-4-6-13(3)10-14/h4,6-7,10,12H,5,8-9,11H2,1-3H3,(H2,18,19,20,22)
InChIKeyDQPPKWVOUWREEH-UHFFFAOYSA-N
MW336.39 g/mol
LogP1.93
Rot. Bonds8

About [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 4-(3-methylphenoxy)butanoate

[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 4-(3-methylphenoxy)butanoate (PubChem CID 7148006) has the molecular formula C17H24N2O5 and a molecular weight of 336.39 g/mol. Its IUPAC name is [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 4-(3-methylphenoxy)butanoate.

Molecular Properties

Compound Name[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 4-(3-methylphenoxy)butanoate
PubChem CID7148006
Molecular FormulaC17H24N2O5
Molecular Weight336.39 g/mol
Exact Mass336.17
IUPAC Name[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 4-(3-methylphenoxy)butanoate
SMILESCc1cccc(OCCCC(=O)OCC(=O)NC(=O)NC(C)C)c1
InChIInChI=1S/C17H24N2O5/c1-12(2)18-17(22)19-15(20)11-24-16(21)8-5-9-23-14-7-4-6-13(3)10-14/h4,6-7,10,12H,5,8-9,11H2,1-3H3,(H2,18,19,20,22)
InChIKeyDQPPKWVOUWREEH-UHFFFAOYSA-N
XLogP1.93
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 4-(3-methylphenoxy)butanoate
CID 7148075
[2-(butylcarbamoylamino)-2-oxoethyl] 4-(3-methylphenoxy)butanoate
CID 55418114
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 4-(4-methoxyphenoxy)butanoate
CID 3293025
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 4-(3-methylphenoxy)butanoate
CID 7167460
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 4-(3-methylphenoxy)butanoate
CID 7167462
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-phenoxypropanoate
CID 4876008
[2-(3-chloroanilino)-2-oxoethyl] 4-(3-methylphenoxy)butanoate
CID 7167454
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 4-(3-methylphenoxy)butanoate
CID 7148015
[2-(3-acetamidoanilino)-2-oxoethyl] 4-(3-methylphenoxy)butanoate
CID 7147989
[2-(2-methoxy-5-methylanilino)-2-oxoethyl] 4-(3-methylphenoxy)butanoate
CID 7148116
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(3-methylphenoxy)butanoate
CID 7148036
[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 4-(3-methylphenoxy)butanoate
CID 55306733

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 4-(3-methylphenoxy)butanoate?
The IUPAC name of [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 4-(3-methylphenoxy)butanoate (CID 7148006) is [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 4-(3-methylphenoxy)butanoate.
What is the SMILES notation for [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 4-(3-methylphenoxy)butanoate?
The canonical SMILES for [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 4-(3-methylphenoxy)butanoate is Cc1cccc(OCCCC(=O)OCC(=O)NC(=O)NC(C)C)c1.
What is the InChIKey of [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 4-(3-methylphenoxy)butanoate?
The InChIKey is DQPPKWVOUWREEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O5/c1-12(2)18-17(22)19-15(20)11-24-16(21)8-5-9-23-14-7-4-6-13(3)10-14/h4,6-7,10,12H,5,8-9,11H2,1-3H3,(H2,18,19,20,22).
What are the key properties of [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 4-(3-methylphenoxy)butanoate?
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 4-(3-methylphenoxy)butanoate has a molecular weight of 336.39 g/mol, XLogP of 1.93, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 4-(3-methylphenoxy)butanoate is sourced from PubChem (CID 7148006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).