benzyl 2-[butyl-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]carbamoyl]oxyacetate

C20H30N2O6 — CID 11794942

IUPACbenzyl 2-[butyl-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]carbamoyl]oxyacetate
SMILESCCCCN(C(=O)OCC(=O)OCc1ccccc1)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C20H30N2O6/c1-6-7-13-22(21(5)18(24)28-20(2,3)4)19(25)27-15-17(23)26-14-16-11-9-8-10-12-16/h8-12H,6-7,13-15H2,1-5H3
InChIKeyUQISZQYFFFERHH-UHFFFAOYSA-N
MW394.47 g/mol
LogP3.75
Rot. Bonds7

About benzyl 2-[butyl-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]carbamoyl]oxyacetate

benzyl 2-[butyl-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]carbamoyl]oxyacetate (PubChem CID 11794942) has the molecular formula C20H30N2O6 and a molecular weight of 394.47 g/mol. Its IUPAC name is benzyl 2-[butyl-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]carbamoyl]oxyacetate.

Molecular Properties

Compound Namebenzyl 2-[butyl-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]carbamoyl]oxyacetate
PubChem CID11794942
Molecular FormulaC20H30N2O6
Molecular Weight394.47 g/mol
Exact Mass394.21
IUPAC Namebenzyl 2-[butyl-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]carbamoyl]oxyacetate
SMILESCCCCN(C(=O)OCC(=O)OCc1ccccc1)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C20H30N2O6/c1-6-7-13-22(21(5)18(24)28-20(2,3)4)19(25)27-15-17(23)26-14-16-11-9-8-10-12-16/h8-12H,6-7,13-15H2,1-5H3
InChIKeyUQISZQYFFFERHH-UHFFFAOYSA-N
XLogP3.75
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze benzyl 2-[butyl-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]carbamoyl]oxyacetate 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 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 22623801
benzyl 2-[(2-methylpropan-2-yl)oxycarbonyl-propanoylamino]acetate
CID 163815010
tert-butyl N-[2-(N-ethyl-4-fluoroanilino)ethyl]-N-[methyl(phenylmethoxycarbonyl)amino]carbamate
CID 70870441
benzyl 2-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate
CID 143731224
tert-butyl 2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-(thiophen-3-ylmethyl)carbamoyl]oxyacetate
CID 22944006
2-[tert-butyl-(2-oxo-2-phenylmethoxyethyl)carbamoyl]oxy-2-methylheptanoic acid
CID 91580702
2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-4-phenylmethoxybutanoic acid
CID 11101928
tert-butyl N-[2-(N-ethyl-2-nitroanilino)ethyl]-N-[methyl(phenylmethoxycarbonyl)amino]carbamate
CID 70848453
benzyl decanoate;N,N-dimethylmethanamine
CID 175539518
benzyl 4-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyloxy]butanoate
CID 160546469
benzyl (2R)-2-[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]oxyheptanoate
CID 15606069
benzyl (2R)-2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-(2-methylpropyl)carbamoyl]oxy-3-phenylpropanoate
CID 10743475

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[butyl-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]carbamoyl]oxyacetate?
The IUPAC name of benzyl 2-[butyl-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]carbamoyl]oxyacetate (CID 11794942) is benzyl 2-[butyl-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]carbamoyl]oxyacetate.
What is the SMILES notation for benzyl 2-[butyl-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]carbamoyl]oxyacetate?
The canonical SMILES for benzyl 2-[butyl-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]carbamoyl]oxyacetate is CCCCN(C(=O)OCC(=O)OCc1ccccc1)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of benzyl 2-[butyl-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]carbamoyl]oxyacetate?
The InChIKey is UQISZQYFFFERHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O6/c1-6-7-13-22(21(5)18(24)28-20(2,3)4)19(25)27-15-17(23)26-14-16-11-9-8-10-12-16/h8-12H,6-7,13-15H2,1-5H3.
What are the key properties of benzyl 2-[butyl-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]carbamoyl]oxyacetate?
benzyl 2-[butyl-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]carbamoyl]oxyacetate has a molecular weight of 394.47 g/mol, XLogP of 3.75, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[butyl-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]carbamoyl]oxyacetate is sourced from PubChem (CID 11794942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).