[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxohexan-2-yl] 2-[(4-butoxybenzoyl)amino]acetate

C23H31N3O6 — CID 55561853

IUPAC[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxohexan-2-yl] 2-[(4-butoxybenzoyl)amino]acetate
SMILESCCCCOc1ccc(C(=O)NCC(=O)OC(CCCC)C(=O)Nc2cc(C)on2)cc1
InChIInChI=1S/C23H31N3O6/c1-4-6-8-19(23(29)25-20-14-16(3)32-26-20)31-21(27)15-24-22(28)17-9-11-18(12-10-17)30-13-7-5-2/h9-12,14,19H,4-8,13,15H2,1-3H3,(H,24,28)(H,25,26,29)
InChIKeyOZGWHLBNIBEITM-UHFFFAOYSA-N
MW445.52 g/mol
LogP3.63
Rot. Bonds13

About [1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxohexan-2-yl] 2-[(4-butoxybenzoyl)amino]acetate

[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxohexan-2-yl] 2-[(4-butoxybenzoyl)amino]acetate (PubChem CID 55561853) has the molecular formula C23H31N3O6 and a molecular weight of 445.52 g/mol. Its IUPAC name is [1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxohexan-2-yl] 2-[(4-butoxybenzoyl)amino]acetate.

Molecular Properties

Compound Name[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxohexan-2-yl] 2-[(4-butoxybenzoyl)amino]acetate
PubChem CID55561853
Molecular FormulaC23H31N3O6
Molecular Weight445.52 g/mol
Exact Mass445.22
IUPAC Name[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxohexan-2-yl] 2-[(4-butoxybenzoyl)amino]acetate
SMILESCCCCOc1ccc(C(=O)NCC(=O)OC(CCCC)C(=O)Nc2cc(C)on2)cc1
InChIInChI=1S/C23H31N3O6/c1-4-6-8-19(23(29)25-20-14-16(3)32-26-20)31-21(27)15-24-22(28)17-9-11-18(12-10-17)30-13-7-5-2/h9-12,14,19H,4-8,13,15H2,1-3H3,(H,24,28)(H,25,26,29)
InChIKeyOZGWHLBNIBEITM-UHFFFAOYSA-N
XLogP3.63
TPSA119.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxohexan-2-yl] 2-[(4-butoxybenzoyl)amino]acetate with MolForge

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Related Compounds

[(1S)-2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxo-1-phenylethyl] 2-[(4-ethoxybenzoyl)amino]acetate
CID 27323769
N-ethyl-4-[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl]oxybenzamide
CID 95354548
[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxohexan-2-yl] 2-(thiophen-2-ylsulfonylamino)acetate
CID 55704749
[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 2-[(2-methoxybenzoyl)amino]acetate
CID 27352608
[(2S)-1-amino-1-oxopropan-2-yl] 2-[(4-butoxybenzoyl)amino]acetate
CID 7885655
4-butoxy-N-butyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]benzamide
CID 5082068
4-N-(5-methyl-1,2-oxazol-3-yl)-1-N-pentylbenzene-1,4-dicarboxamide
CID 109048796
ethyl 2-[(4-pentoxybenzoyl)amino]acetate
CID 4935106
benzhydryl 2-[(4-butoxybenzoyl)amino]acetate
CID 7905876
[(1S)-1-cyanoethyl] 2-[(4-butoxybenzoyl)amino]acetate
CID 7885658
N-(5-methyl-1,2-oxazol-3-yl)-2-(4-propoxyphenoxy)propanamide
CID 18097177
[1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 2-[(4-butoxybenzoyl)amino]acetate
CID 55366461

Frequently Asked Questions

What is the IUPAC name of [1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxohexan-2-yl] 2-[(4-butoxybenzoyl)amino]acetate?
The IUPAC name of [1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxohexan-2-yl] 2-[(4-butoxybenzoyl)amino]acetate (CID 55561853) is [1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxohexan-2-yl] 2-[(4-butoxybenzoyl)amino]acetate.
What is the SMILES notation for [1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxohexan-2-yl] 2-[(4-butoxybenzoyl)amino]acetate?
The canonical SMILES for [1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxohexan-2-yl] 2-[(4-butoxybenzoyl)amino]acetate is CCCCOc1ccc(C(=O)NCC(=O)OC(CCCC)C(=O)Nc2cc(C)on2)cc1.
What is the InChIKey of [1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxohexan-2-yl] 2-[(4-butoxybenzoyl)amino]acetate?
The InChIKey is OZGWHLBNIBEITM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O6/c1-4-6-8-19(23(29)25-20-14-16(3)32-26-20)31-21(27)15-24-22(28)17-9-11-18(12-10-17)30-13-7-5-2/h9-12,14,19H,4-8,13,15H2,1-3H3,(H,24,28)(H,25,26,29).
What are the key properties of [1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxohexan-2-yl] 2-[(4-butoxybenzoyl)amino]acetate?
[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxohexan-2-yl] 2-[(4-butoxybenzoyl)amino]acetate has a molecular weight of 445.52 g/mol, XLogP of 3.63, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxohexan-2-yl] 2-[(4-butoxybenzoyl)amino]acetate is sourced from PubChem (CID 55561853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).