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

C24H27NO5 — CID 7227088

IUPAC[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-oxo-4-(4-propylphenyl)butanoate
SMILESCCCc1ccc(C(=O)CCC(=O)O[C@@H](C)C(=O)Nc2cccc(C(C)=O)c2)cc1
InChIInChI=1S/C24H27NO5/c1-4-6-18-9-11-19(12-10-18)22(27)13-14-23(28)30-17(3)24(29)25-21-8-5-7-20(15-21)16(2)26/h5,7-12,15,17H,4,6,13-14H2,1-3H3,(H,25,29)/t17-/m0/s1
InChIKeyHEOUNVRLBOPYCV-KRWDZBQOSA-N
MW409.48 g/mol
LogP4.38
Rot. Bonds10

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

[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-oxo-4-(4-propylphenyl)butanoate (PubChem CID 7227088) has the molecular formula C24H27NO5 and a molecular weight of 409.48 g/mol. Its IUPAC name is [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-oxo-4-(4-propylphenyl)butanoate.

Molecular Properties

Compound Name[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-oxo-4-(4-propylphenyl)butanoate
PubChem CID7227088
Molecular FormulaC24H27NO5
Molecular Weight409.48 g/mol
Exact Mass409.19
IUPAC Name[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-oxo-4-(4-propylphenyl)butanoate
SMILESCCCc1ccc(C(=O)CCC(=O)O[C@@H](C)C(=O)Nc2cccc(C(C)=O)c2)cc1
InChIInChI=1S/C24H27NO5/c1-4-6-18-9-11-19(12-10-18)22(27)13-14-23(28)30-17(3)24(29)25-21-8-5-7-20(15-21)16(2)26/h5,7-12,15,17H,4,6,13-14H2,1-3H3,(H,25,29)/t17-/m0/s1
InChIKeyHEOUNVRLBOPYCV-KRWDZBQOSA-N
XLogP4.38
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.48
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(3-acetylanilino)-1-oxopropan-2-yl] 4-(4-bromophenyl)-4-oxobutanoate
CID 55306348
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 7764174
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-(4-chlorophenyl)-4-oxobutanoate
CID 2458958
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 3-phenylpropanoate
CID 7654441
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] pentanoate
CID 7790319
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-methylpentanoate
CID 7847996
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-(4-acetamidophenyl)acetate
CID 8609563
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-(4-propanoylphenoxy)acetate
CID 9325873
[1-(3-acetylanilino)-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate
CID 46814821
N-(3-acetylphenyl)-2-(4-propylanilino)propanamide
CID 112768823
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 3-(2-ethoxyphenyl)propanoate
CID 7524359
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-(4-chlorophenyl)acetate
CID 7750150

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-oxo-4-(4-propylphenyl)butanoate?
The IUPAC name of [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-oxo-4-(4-propylphenyl)butanoate (CID 7227088) is [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-oxo-4-(4-propylphenyl)butanoate.
What is the SMILES notation for [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-oxo-4-(4-propylphenyl)butanoate?
The canonical SMILES for [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-oxo-4-(4-propylphenyl)butanoate is CCCc1ccc(C(=O)CCC(=O)O[C@@H](C)C(=O)Nc2cccc(C(C)=O)c2)cc1.
What is the InChIKey of [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-oxo-4-(4-propylphenyl)butanoate?
The InChIKey is HEOUNVRLBOPYCV-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H27NO5/c1-4-6-18-9-11-19(12-10-18)22(27)13-14-23(28)30-17(3)24(29)25-21-8-5-7-20(15-21)16(2)26/h5,7-12,15,17H,4,6,13-14H2,1-3H3,(H,25,29)/t17-/m0/s1.
What are the key properties of [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-oxo-4-(4-propylphenyl)butanoate?
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-oxo-4-(4-propylphenyl)butanoate has a molecular weight of 409.48 g/mol, XLogP of 4.38, 10 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-oxo-4-(4-propylphenyl)butanoate is sourced from PubChem (CID 7227088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).