[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 4-phenoxybutanoate

C18H26N2O5 — CID 46629603

IUPAC[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 4-phenoxybutanoate
SMILESCC(OC(=O)CCCOc1ccccc1)C(=O)NC(=O)NC(C)(C)C
InChIInChI=1S/C18H26N2O5/c1-13(16(22)19-17(23)20-18(2,3)4)25-15(21)11-8-12-24-14-9-6-5-7-10-14/h5-7,9-10,13H,8,11-12H2,1-4H3,(H2,19,20,22,23)
InChIKeyAIFCJILANSIRAN-UHFFFAOYSA-N
MW350.42 g/mol
LogP2.40
Rot. Bonds7

About [1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 4-phenoxybutanoate

[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 4-phenoxybutanoate (PubChem CID 46629603) has the molecular formula C18H26N2O5 and a molecular weight of 350.42 g/mol. Its IUPAC name is [1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 4-phenoxybutanoate.

Molecular Properties

Compound Name[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 4-phenoxybutanoate
PubChem CID46629603
Molecular FormulaC18H26N2O5
Molecular Weight350.42 g/mol
Exact Mass350.18
IUPAC Name[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 4-phenoxybutanoate
SMILESCC(OC(=O)CCCOc1ccccc1)C(=O)NC(=O)NC(C)(C)C
InChIInChI=1S/C18H26N2O5/c1-13(16(22)19-17(23)20-18(2,3)4)25-15(21)11-8-12-24-14-9-6-5-7-10-14/h5-7,9-10,13H,8,11-12H2,1-4H3,(H2,19,20,22,23)
InChIKeyAIFCJILANSIRAN-UHFFFAOYSA-N
XLogP2.40
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 52.40
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

[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3-phenoxypropanoate
CID 7841458
[(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-(4-propan-2-ylphenoxy)acetate
CID 9060759
propan-2-yl 4-phenoxybutanoate
CID 71627864
[(2R)-1-(2-chloroanilino)-1-oxopropan-2-yl] 4-phenoxybutanoate
CID 7729394
[(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 4-phenoxybutanoate
CID 7729395
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-(3-bromophenoxy)butanoate
CID 7212107
[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoate
CID 46625746
[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 4-phenoxybutanoate
CID 7185654
[(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-(2-propan-2-ylphenoxy)acetate
CID 8938677
[(2S)-1-anilino-1-oxopropan-2-yl] 3-phenoxypropanoate
CID 9139840
[(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate
CID 8570202
[(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 3-(2,3-dimethoxyphenyl)propanoate
CID 9309290

Frequently Asked Questions

What is the IUPAC name of [1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 4-phenoxybutanoate?
The IUPAC name of [1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 4-phenoxybutanoate (CID 46629603) is [1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 4-phenoxybutanoate.
What is the SMILES notation for [1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 4-phenoxybutanoate?
The canonical SMILES for [1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 4-phenoxybutanoate is CC(OC(=O)CCCOc1ccccc1)C(=O)NC(=O)NC(C)(C)C.
What is the InChIKey of [1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 4-phenoxybutanoate?
The InChIKey is AIFCJILANSIRAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O5/c1-13(16(22)19-17(23)20-18(2,3)4)25-15(21)11-8-12-24-14-9-6-5-7-10-14/h5-7,9-10,13H,8,11-12H2,1-4H3,(H2,19,20,22,23).
What are the key properties of [1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 4-phenoxybutanoate?
[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 4-phenoxybutanoate has a molecular weight of 350.42 g/mol, XLogP of 2.40, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 4-phenoxybutanoate is sourced from PubChem (CID 46629603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).