[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 4-(4-acetylphenoxy)butanoate

C22H24N2O6 — CID 7196589

IUPAC[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 4-(4-acetylphenoxy)butanoate
SMILESCNC(=O)NC(=O)[C@H](OC(=O)CCCOc1ccc(C(C)=O)cc1)c1ccccc1
InChIInChI=1S/C22H24N2O6/c1-15(25)16-10-12-18(13-11-16)29-14-6-9-19(26)30-20(17-7-4-3-5-8-17)21(27)24-22(28)23-2/h3-5,7-8,10-13,20H,6,9,14H2,1-2H3,(H2,23,24,27,28)/t20-/m1/s1
InChIKeyUTEKHOWDCYMUQU-HXUWFJFHSA-N
MW412.44 g/mol
LogP2.79
Rot. Bonds9

About [(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 4-(4-acetylphenoxy)butanoate

[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 4-(4-acetylphenoxy)butanoate (PubChem CID 7196589) has the molecular formula C22H24N2O6 and a molecular weight of 412.44 g/mol. Its IUPAC name is [(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 4-(4-acetylphenoxy)butanoate.

Molecular Properties

Compound Name[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 4-(4-acetylphenoxy)butanoate
PubChem CID7196589
Molecular FormulaC22H24N2O6
Molecular Weight412.44 g/mol
Exact Mass412.16
IUPAC Name[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 4-(4-acetylphenoxy)butanoate
SMILESCNC(=O)NC(=O)[C@H](OC(=O)CCCOc1ccc(C(C)=O)cc1)c1ccccc1
InChIInChI=1S/C22H24N2O6/c1-15(25)16-10-12-18(13-11-16)29-14-6-9-19(26)30-20(17-7-4-3-5-8-17)21(27)24-22(28)23-2/h3-5,7-8,10-13,20H,6,9,14H2,1-2H3,(H2,23,24,27,28)/t20-/m1/s1
InChIKeyUTEKHOWDCYMUQU-HXUWFJFHSA-N
XLogP2.79
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 3-(4-methylphenoxy)propanoate
CID 9139594
[(1R)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 4-(4-methoxyphenoxy)butanoate
CID 7147468
[2-(methylcarbamoylamino)-2-oxoethyl] 4-(4-acetylphenoxy)butanoate
CID 7196243
[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(4-ethylphenoxy)acetate
CID 7845033
[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 7764456
[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] (3R)-3-phenylbutanoate
CID 7228141
[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 4-thiophen-2-ylbutanoate
CID 7962901
[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-methoxyacetate
CID 7776199
[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 4-phenoxybutanoate
CID 7185654
[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 3-(2-methoxyphenyl)propanoate
CID 8524352
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3-phenoxypropanoate
CID 7841458
1-O-methyl 4-O-[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] benzene-1,4-dicarboxylate
CID 7239688

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 4-(4-acetylphenoxy)butanoate?
The IUPAC name of [(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 4-(4-acetylphenoxy)butanoate (CID 7196589) is [(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 4-(4-acetylphenoxy)butanoate.
What is the SMILES notation for [(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 4-(4-acetylphenoxy)butanoate?
The canonical SMILES for [(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 4-(4-acetylphenoxy)butanoate is CNC(=O)NC(=O)[C@H](OC(=O)CCCOc1ccc(C(C)=O)cc1)c1ccccc1.
What is the InChIKey of [(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 4-(4-acetylphenoxy)butanoate?
The InChIKey is UTEKHOWDCYMUQU-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H24N2O6/c1-15(25)16-10-12-18(13-11-16)29-14-6-9-19(26)30-20(17-7-4-3-5-8-17)21(27)24-22(28)23-2/h3-5,7-8,10-13,20H,6,9,14H2,1-2H3,(H2,23,24,27,28)/t20-/m1/s1.
What are the key properties of [(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 4-(4-acetylphenoxy)butanoate?
[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 4-(4-acetylphenoxy)butanoate has a molecular weight of 412.44 g/mol, XLogP of 2.79, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 4-(4-acetylphenoxy)butanoate is sourced from PubChem (CID 7196589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).