benzyl 4-(2-acetamidoacetyl)oxybutanoate

C15H19NO5 — CID 126720868

IUPACbenzyl 4-(2-acetamidoacetyl)oxybutanoate
SMILESCC(=O)NCC(=O)OCCCC(=O)OCc1ccccc1
InChIInChI=1S/C15H19NO5/c1-12(17)16-10-15(19)20-9-5-8-14(18)21-11-13-6-3-2-4-7-13/h2-4,6-7H,5,8-11H2,1H3,(H,16,17)
InChIKeyVQDNPPATZWTNER-UHFFFAOYSA-N
MW293.32 g/mol
LogP1.19
Rot. Bonds8

About benzyl 4-(2-acetamidoacetyl)oxybutanoate

benzyl 4-(2-acetamidoacetyl)oxybutanoate (PubChem CID 126720868) has the molecular formula C15H19NO5 and a molecular weight of 293.32 g/mol. Its IUPAC name is benzyl 4-(2-acetamidoacetyl)oxybutanoate.

Molecular Properties

Compound Namebenzyl 4-(2-acetamidoacetyl)oxybutanoate
PubChem CID126720868
Molecular FormulaC15H19NO5
Molecular Weight293.32 g/mol
Exact Mass293.13
IUPAC Namebenzyl 4-(2-acetamidoacetyl)oxybutanoate
SMILESCC(=O)NCC(=O)OCCCC(=O)OCc1ccccc1
InChIInChI=1S/C15H19NO5/c1-12(17)16-10-15(19)20-9-5-8-14(18)21-11-13-6-3-2-4-7-13/h2-4,6-7H,5,8-11H2,1H3,(H,16,17)
InChIKeyVQDNPPATZWTNER-UHFFFAOYSA-N
XLogP1.19
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 51.19
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

benzyl 4-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetyl]oxybutanoate
CID 138698596
benzyl 4-propanoyloxybutanoate
CID 163613543
4-O-benzyl 1-O-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl] butanedioate;1,1,1-trifluoropropan-2-one
CID 91201877
benzyl 12-oxotridecanoate
CID 21035822
4-O-benzyl 1-O-octyl butanedioate
CID 528266
benzyl 4-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxyethoxycarbonyloxy]butanoate
CID 126720834
(4-oxo-4-phenylmethoxybutyl) 2-amino-3-methylbutanoate
CID 156503381
butyl 4-(phenylmethoxycarbonylamino)butanoate
CID 102295168
6-O-benzyl 1-O-[2-(2-methoxyethoxy)ethyl] hexanedioate;bis[2-(2-methoxyethoxy)ethyl] hexanedioate;dibenzyl hexanedioate
CID 158933563
2-[(6-oxo-6-phenylmethoxyhexanoyl)amino]acetic acid
CID 121350347
benzyl 2-[(2-phenylacetyl)amino]acetate
CID 2168453
10-O-benzyl 1-O-(8-methylnonyl) decanedioate
CID 174534617

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(2-acetamidoacetyl)oxybutanoate?
The IUPAC name of benzyl 4-(2-acetamidoacetyl)oxybutanoate (CID 126720868) is benzyl 4-(2-acetamidoacetyl)oxybutanoate.
What is the SMILES notation for benzyl 4-(2-acetamidoacetyl)oxybutanoate?
The canonical SMILES for benzyl 4-(2-acetamidoacetyl)oxybutanoate is CC(=O)NCC(=O)OCCCC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 4-(2-acetamidoacetyl)oxybutanoate?
The InChIKey is VQDNPPATZWTNER-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO5/c1-12(17)16-10-15(19)20-9-5-8-14(18)21-11-13-6-3-2-4-7-13/h2-4,6-7H,5,8-11H2,1H3,(H,16,17).
What are the key properties of benzyl 4-(2-acetamidoacetyl)oxybutanoate?
benzyl 4-(2-acetamidoacetyl)oxybutanoate has a molecular weight of 293.32 g/mol, XLogP of 1.19, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(2-acetamidoacetyl)oxybutanoate is sourced from PubChem (CID 126720868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).