[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-(4-methylphenoxy)butanoate

C22H25NO5 — CID 7147708

IUPAC[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-(4-methylphenoxy)butanoate
SMILESCC(=O)c1cccc(NC(=O)[C@H](C)OC(=O)CCCOc2ccc(C)cc2)c1
InChIInChI=1S/C22H25NO5/c1-15-9-11-20(12-10-15)27-13-5-8-21(25)28-17(3)22(26)23-19-7-4-6-18(14-19)16(2)24/h4,6-7,9-12,14,17H,5,8,13H2,1-3H3,(H,23,26)/t17-/m0/s1
InChIKeyMRKUQFSSCYDHBX-KRWDZBQOSA-N
MW383.44 g/mol
LogP3.93
Rot. Bonds9

About [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-(4-methylphenoxy)butanoate

[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-(4-methylphenoxy)butanoate (PubChem CID 7147708) has the molecular formula C22H25NO5 and a molecular weight of 383.44 g/mol. Its IUPAC name is [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-(4-methylphenoxy)butanoate.

Molecular Properties

Compound Name[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-(4-methylphenoxy)butanoate
PubChem CID7147708
Molecular FormulaC22H25NO5
Molecular Weight383.44 g/mol
Exact Mass383.17
IUPAC Name[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-(4-methylphenoxy)butanoate
SMILESCC(=O)c1cccc(NC(=O)[C@H](C)OC(=O)CCCOc2ccc(C)cc2)c1
InChIInChI=1S/C22H25NO5/c1-15-9-11-20(12-10-15)27-13-5-8-21(25)28-17(3)22(26)23-19-7-4-6-18(14-19)16(2)24/h4,6-7,9-12,14,17H,5,8,13H2,1-3H3,(H,23,26)/t17-/m0/s1
InChIKeyMRKUQFSSCYDHBX-KRWDZBQOSA-N
XLogP3.93
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 53.93
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-(4-methylanilino)-1-oxopropan-2-yl] 4-(4-methylphenoxy)butanoate
CID 7147732
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] pentanoate
CID 7790319
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-(4-methoxyphenoxy)butanoate
CID 7147004
[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 4-phenoxybutanoate
CID 7185654
[1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-(4-methylphenoxy)propanoate
CID 42901566
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-methylpentanoate
CID 7847996
[(2R)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 3-(4-methylphenoxy)propanoate
CID 2445599
[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-(4-methoxyphenoxy)butanoate
CID 7146984
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-(3-methylphenoxy)acetate
CID 7853365
[1-(3-acetylanilino)-1-oxopropan-2-yl] 3-acetamido-3-(4-methylphenyl)propanoate
CID 55378833
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-(4-propanoylphenoxy)acetate
CID 9325873
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 3-phenylpropanoate
CID 7654441

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-(4-methylphenoxy)butanoate?
The IUPAC name of [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-(4-methylphenoxy)butanoate (CID 7147708) is [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-(4-methylphenoxy)butanoate.
What is the SMILES notation for [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-(4-methylphenoxy)butanoate?
The canonical SMILES for [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-(4-methylphenoxy)butanoate is CC(=O)c1cccc(NC(=O)[C@H](C)OC(=O)CCCOc2ccc(C)cc2)c1.
What is the InChIKey of [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-(4-methylphenoxy)butanoate?
The InChIKey is MRKUQFSSCYDHBX-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H25NO5/c1-15-9-11-20(12-10-15)27-13-5-8-21(25)28-17(3)22(26)23-19-7-4-6-18(14-19)16(2)24/h4,6-7,9-12,14,17H,5,8,13H2,1-3H3,(H,23,26)/t17-/m0/s1.
What are the key properties of [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-(4-methylphenoxy)butanoate?
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-(4-methylphenoxy)butanoate has a molecular weight of 383.44 g/mol, XLogP of 3.93, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-(4-methylphenoxy)butanoate is sourced from PubChem (CID 7147708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).