[1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 2-[(4-butoxybenzoyl)amino]acetate

C26H32N2O6 — CID 55366461

IUPAC[1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 2-[(4-butoxybenzoyl)amino]acetate
SMILESCCCCOc1ccc(C(=O)NCC(=O)OC(C)C(=O)c2ccc(NC(=O)C(C)C)cc2)cc1
InChIInChI=1S/C26H32N2O6/c1-5-6-15-33-22-13-9-20(10-14-22)26(32)27-16-23(29)34-18(4)24(30)19-7-11-21(12-8-19)28-25(31)17(2)3/h7-14,17-18H,5-6,15-16H2,1-4H3,(H,27,32)(H,28,31)
InChIKeyLTVNQQIBCNJWIO-UHFFFAOYSA-N
MW468.55 g/mol
LogP4.00
Rot. Bonds12

About [1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 2-[(4-butoxybenzoyl)amino]acetate

[1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 2-[(4-butoxybenzoyl)amino]acetate (PubChem CID 55366461) has the molecular formula C26H32N2O6 and a molecular weight of 468.55 g/mol. Its IUPAC name is [1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 2-[(4-butoxybenzoyl)amino]acetate.

Molecular Properties

Compound Name[1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 2-[(4-butoxybenzoyl)amino]acetate
PubChem CID55366461
Molecular FormulaC26H32N2O6
Molecular Weight468.55 g/mol
Exact Mass468.23
IUPAC Name[1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 2-[(4-butoxybenzoyl)amino]acetate
SMILESCCCCOc1ccc(C(=O)NCC(=O)OC(C)C(=O)c2ccc(NC(=O)C(C)C)cc2)cc1
InChIInChI=1S/C26H32N2O6/c1-5-6-15-33-22-13-9-20(10-14-22)26(32)27-16-23(29)34-18(4)24(30)19-7-11-21(12-8-19)28-25(31)17(2)3/h7-14,17-18H,5-6,15-16H2,1-4H3,(H,27,32)(H,28,31)
InChIKeyLTVNQQIBCNJWIO-UHFFFAOYSA-N
XLogP4.00
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.55
LogP ≤ 54.00
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

[1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 2-[(4-methoxybenzoyl)amino]acetate
CID 55366835
[(2S)-1-amino-1-oxopropan-2-yl] 2-[(4-butoxybenzoyl)amino]acetate
CID 7885655
[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-[(4-ethoxybenzoyl)amino]acetate
CID 7884563
[1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 4-phenoxybutanoate
CID 46810368
[1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-[(4-ethoxybenzoyl)amino]acetate
CID 55320179
[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-[(4-ethoxybenzoyl)amino]acetate
CID 7884811
[1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 2-[(4-butoxybenzoyl)amino]acetate
CID 42974054
[(1S)-1-cyanoethyl] 2-[(4-butoxybenzoyl)amino]acetate
CID 7885658
[2-(4-acetamidophenyl)-2-oxoethyl] 2-[(4-butoxybenzoyl)amino]acetate
CID 55320213
4-butoxy-N-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]benzamide
CID 4288928
[(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 2-[(3,5-dimethoxybenzoyl)amino]acetate
CID 7884539
[(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-[(4-tert-butylbenzoyl)amino]acetate
CID 7709194

Frequently Asked Questions

What is the IUPAC name of [1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 2-[(4-butoxybenzoyl)amino]acetate?
The IUPAC name of [1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 2-[(4-butoxybenzoyl)amino]acetate (CID 55366461) is [1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 2-[(4-butoxybenzoyl)amino]acetate.
What is the SMILES notation for [1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 2-[(4-butoxybenzoyl)amino]acetate?
The canonical SMILES for [1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 2-[(4-butoxybenzoyl)amino]acetate is CCCCOc1ccc(C(=O)NCC(=O)OC(C)C(=O)c2ccc(NC(=O)C(C)C)cc2)cc1.
What is the InChIKey of [1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 2-[(4-butoxybenzoyl)amino]acetate?
The InChIKey is LTVNQQIBCNJWIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O6/c1-5-6-15-33-22-13-9-20(10-14-22)26(32)27-16-23(29)34-18(4)24(30)19-7-11-21(12-8-19)28-25(31)17(2)3/h7-14,17-18H,5-6,15-16H2,1-4H3,(H,27,32)(H,28,31).
What are the key properties of [1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 2-[(4-butoxybenzoyl)amino]acetate?
[1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 2-[(4-butoxybenzoyl)amino]acetate has a molecular weight of 468.55 g/mol, XLogP of 4.00, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 2-[(4-butoxybenzoyl)amino]acetate is sourced from PubChem (CID 55366461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).