benzyl 4-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetyl]oxybutanoate

C19H27NO6 — CID 138698596

IUPACbenzyl 4-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetyl]oxybutanoate
SMILESCC(C)(C)OC(=O)CNCC(=O)OCCCC(=O)OCc1ccccc1
InChIInChI=1S/C19H27NO6/c1-19(2,3)26-18(23)13-20-12-17(22)24-11-7-10-16(21)25-14-15-8-5-4-6-9-15/h4-6,8-9,20H,7,10-14H2,1-3H3
InChIKeyPHCIWSZEDFCZRU-UHFFFAOYSA-N
MW365.43 g/mol
LogP1.98
Rot. Bonds10

About benzyl 4-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetyl]oxybutanoate

benzyl 4-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetyl]oxybutanoate (PubChem CID 138698596) has the molecular formula C19H27NO6 and a molecular weight of 365.43 g/mol. Its IUPAC name is benzyl 4-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetyl]oxybutanoate.

Molecular Properties

Compound Namebenzyl 4-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetyl]oxybutanoate
PubChem CID138698596
Molecular FormulaC19H27NO6
Molecular Weight365.43 g/mol
Exact Mass365.18
IUPAC Namebenzyl 4-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetyl]oxybutanoate
SMILESCC(C)(C)OC(=O)CNCC(=O)OCCCC(=O)OCc1ccccc1
InChIInChI=1S/C19H27NO6/c1-19(2,3)26-18(23)13-20-12-17(22)24-11-7-10-16(21)25-14-15-8-5-4-6-9-15/h4-6,8-9,20H,7,10-14H2,1-3H3
InChIKeyPHCIWSZEDFCZRU-UHFFFAOYSA-N
XLogP1.98
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze benzyl 4-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetyl]oxybutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl 4-(2-acetamidoacetyl)oxybutanoate
CID 126720868
4-O-benzyl 1-O-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl] butanedioate;1,1,1-trifluoropropan-2-one
CID 91201877
benzyl 4-propanoyloxybutanoate
CID 163613543
benzyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]butanoate
CID 169156870
benzyl 4-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]butanoate
CID 135337820
benzyl 2-[2-[(2-methylpropan-2-yl)oxy]ethylamino]acetate
CID 118525620
benzyl 4-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyloxy]butanoate
CID 160546469
benzyl 4-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxyethoxycarbonyloxy]butanoate
CID 126720834
4-O-benzyl 1-O-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl] (2S)-2-propan-2-ylbutanedioate;methane;(2S)-4-oxo-4-phenylmethoxy-2-propan-2-ylbutanoic acid
CID 163743052
tert-butyl 2-(2-phenylmethoxycarbonylhydrazinyl)acetate
CID 14182511
6-O-benzyl 1-O-tert-butyl (2S)-2-amino-2-hydroxyhexanedioate
CID 175248355
7-O-benzyl 1-O-tert-butyl (3R)-3-(hydroxymethyl)heptanedioate
CID 58234339

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetyl]oxybutanoate?
The IUPAC name of benzyl 4-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetyl]oxybutanoate (CID 138698596) is benzyl 4-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetyl]oxybutanoate.
What is the SMILES notation for benzyl 4-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetyl]oxybutanoate?
The canonical SMILES for benzyl 4-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetyl]oxybutanoate is CC(C)(C)OC(=O)CNCC(=O)OCCCC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 4-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetyl]oxybutanoate?
The InChIKey is PHCIWSZEDFCZRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO6/c1-19(2,3)26-18(23)13-20-12-17(22)24-11-7-10-16(21)25-14-15-8-5-4-6-9-15/h4-6,8-9,20H,7,10-14H2,1-3H3.
What are the key properties of benzyl 4-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetyl]oxybutanoate?
benzyl 4-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetyl]oxybutanoate has a molecular weight of 365.43 g/mol, XLogP of 1.98, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetyl]oxybutanoate is sourced from PubChem (CID 138698596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).