[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-(4-acetylphenoxy)butanoate

C18H23NO5 — CID 7196348

IUPAC[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-(4-acetylphenoxy)butanoate
SMILESCC(=O)c1ccc(OCCCC(=O)O[C@@H](C)C(=O)NC2CC2)cc1
InChIInChI=1S/C18H23NO5/c1-12(20)14-5-9-16(10-6-14)23-11-3-4-17(21)24-13(2)18(22)19-15-7-8-15/h5-6,9-10,13,15H,3-4,7-8,11H2,1-2H3,(H,19,22)/t13-/m0/s1
InChIKeyZDDVWMFJSISIST-ZDUSSCGKSA-N
MW333.38 g/mol
LogP2.26
Rot. Bonds9

About [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-(4-acetylphenoxy)butanoate

[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-(4-acetylphenoxy)butanoate (PubChem CID 7196348) has the molecular formula C18H23NO5 and a molecular weight of 333.38 g/mol. Its IUPAC name is [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-(4-acetylphenoxy)butanoate.

Molecular Properties

Compound Name[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-(4-acetylphenoxy)butanoate
PubChem CID7196348
Molecular FormulaC18H23NO5
Molecular Weight333.38 g/mol
Exact Mass333.16
IUPAC Name[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-(4-acetylphenoxy)butanoate
SMILESCC(=O)c1ccc(OCCCC(=O)O[C@@H](C)C(=O)NC2CC2)cc1
InChIInChI=1S/C18H23NO5/c1-12(20)14-5-9-16(10-6-14)23-11-3-4-17(21)24-13(2)18(22)19-15-7-8-15/h5-6,9-10,13,15H,3-4,7-8,11H2,1-2H3,(H,19,22)/t13-/m0/s1
InChIKeyZDDVWMFJSISIST-ZDUSSCGKSA-N
XLogP2.26
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 52.26
H-Bond Donors ≤ 51
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-(cyclopropylamino)-1-oxopropan-2-yl] 4-(4-methoxyphenoxy)butanoate
CID 7147278
[1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 3-(4-acetylphenoxy)propanoate
CID 46513958
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-(4-methylphenoxy)propanoate
CID 7840625
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-(4-ethoxyphenyl)-4-oxobutanoate
CID 7133115
[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 4-phenoxybutanoate
CID 7185654
4-[4-(4-acetylphenoxy)butanoylamino]cyclohexane-1-carboxylic acid
CID 119229338
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 4-(4-acetylphenoxy)butanoate
CID 7196372
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-(3-acetylphenoxy)acetate
CID 7903020
[1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-(4-acetylphenoxy)propanoate
CID 46514008
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-phenoxyacetate
CID 7697256
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-(4-methylphenoxy)butanoate
CID 7147708
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 7764352

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-(4-acetylphenoxy)butanoate?
The IUPAC name of [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-(4-acetylphenoxy)butanoate (CID 7196348) is [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-(4-acetylphenoxy)butanoate.
What is the SMILES notation for [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-(4-acetylphenoxy)butanoate?
The canonical SMILES for [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-(4-acetylphenoxy)butanoate is CC(=O)c1ccc(OCCCC(=O)O[C@@H](C)C(=O)NC2CC2)cc1.
What is the InChIKey of [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-(4-acetylphenoxy)butanoate?
The InChIKey is ZDDVWMFJSISIST-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H23NO5/c1-12(20)14-5-9-16(10-6-14)23-11-3-4-17(21)24-13(2)18(22)19-15-7-8-15/h5-6,9-10,13,15H,3-4,7-8,11H2,1-2H3,(H,19,22)/t13-/m0/s1.
What are the key properties of [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-(4-acetylphenoxy)butanoate?
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-(4-acetylphenoxy)butanoate has a molecular weight of 333.38 g/mol, XLogP of 2.26, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-(4-acetylphenoxy)butanoate is sourced from PubChem (CID 7196348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).