[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 4-(carbamoylamino)butanoate

C16H22N2O4 — CID 4222635

IUPAC[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 4-(carbamoylamino)butanoate
SMILESCc1cc(C)c(C(=O)COC(=O)CCCNC(N)=O)cc1C
InChIInChI=1S/C16H22N2O4/c1-10-7-12(3)13(8-11(10)2)14(19)9-22-15(20)5-4-6-18-16(17)21/h7-8H,4-6,9H2,1-3H3,(H3,17,18,21)
InChIKeyPYNDQCYHJPWNON-UHFFFAOYSA-N
MW306.36 g/mol
LogP1.79
Rot. Bonds7

About [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 4-(carbamoylamino)butanoate

[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 4-(carbamoylamino)butanoate (PubChem CID 4222635) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 4-(carbamoylamino)butanoate.

Molecular Properties

Compound Name[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 4-(carbamoylamino)butanoate
PubChem CID4222635
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Name[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 4-(carbamoylamino)butanoate
SMILESCc1cc(C)c(C(=O)COC(=O)CCCNC(N)=O)cc1C
InChIInChI=1S/C16H22N2O4/c1-10-7-12(3)13(8-11(10)2)14(19)9-22-15(20)5-4-6-18-16(17)21/h7-8H,4-6,9H2,1-3H3,(H3,17,18,21)
InChIKeyPYNDQCYHJPWNON-UHFFFAOYSA-N
XLogP1.79
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 4-(carbamoylamino)butanoate?
The IUPAC name of [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 4-(carbamoylamino)butanoate (CID 4222635) is [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 4-(carbamoylamino)butanoate.
What is the SMILES notation for [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 4-(carbamoylamino)butanoate?
The canonical SMILES for [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 4-(carbamoylamino)butanoate is Cc1cc(C)c(C(=O)COC(=O)CCCNC(N)=O)cc1C.
What is the InChIKey of [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 4-(carbamoylamino)butanoate?
The InChIKey is PYNDQCYHJPWNON-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4/c1-10-7-12(3)13(8-11(10)2)14(19)9-22-15(20)5-4-6-18-16(17)21/h7-8H,4-6,9H2,1-3H3,(H3,17,18,21).
What are the key properties of [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 4-(carbamoylamino)butanoate?
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 4-(carbamoylamino)butanoate has a molecular weight of 306.36 g/mol, XLogP of 1.79, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 4-(carbamoylamino)butanoate is sourced from PubChem (CID 4222635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).