2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 2-[(4-chlorobenzoyl)amino]oxy-2-methylpropanoate

C18H25ClN2O6 — CID 139548052

IUPAC2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 2-[(4-chlorobenzoyl)amino]oxy-2-methylpropanoate
SMILESCC(C)(C)OC(=O)NCCOC(=O)C(C)(C)ONC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C18H25ClN2O6/c1-17(2,3)26-16(24)20-10-11-25-15(23)18(4,5)27-21-14(22)12-6-8-13(19)9-7-12/h6-9H,10-11H2,1-5H3,(H,20,24)(H,21,22)
InChIKeyBNJIKWCIDSZQJN-UHFFFAOYSA-N
MW400.86 g/mol
LogP2.85
Rot. Bonds7

About 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 2-[(4-chlorobenzoyl)amino]oxy-2-methylpropanoate

2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 2-[(4-chlorobenzoyl)amino]oxy-2-methylpropanoate (PubChem CID 139548052) has the molecular formula C18H25ClN2O6 and a molecular weight of 400.86 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 2-[(4-chlorobenzoyl)amino]oxy-2-methylpropanoate.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 2-[(4-chlorobenzoyl)amino]oxy-2-methylpropanoate
PubChem CID139548052
Molecular FormulaC18H25ClN2O6
Molecular Weight400.86 g/mol
Exact Mass400.14
IUPAC Name2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 2-[(4-chlorobenzoyl)amino]oxy-2-methylpropanoate
SMILESCC(C)(C)OC(=O)NCCOC(=O)C(C)(C)ONC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C18H25ClN2O6/c1-17(2,3)26-16(24)20-10-11-25-15(23)18(4,5)27-21-14(22)12-6-8-13(19)9-7-12/h6-9H,10-11H2,1-5H3,(H,20,24)(H,21,22)
InChIKeyBNJIKWCIDSZQJN-UHFFFAOYSA-N
XLogP2.85
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.86
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-[(4-chlorobenzoyl)amino]oxy-2-methylpropanoyl]oxymethyl 2-(aminomethyl)-2-ethylbutanoate
CID 139548082
tert-butyl N-[2-[2-[2-[(4-aminobenzoyl)amino]ethoxy]ethoxy]ethyl]carbamate
CID 102393692
2-aminoethyl 2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoate;tert-butyl N-(2-hydroxyethyl)carbamate;2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoic acid;2-(methanethioylamino)ethyl 2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoate;2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoate;molecular hydrogen;hydrochloride
CID 158461600
tert-butyl N-(2-hydroxyethyl)carbamate;1-chloro-4-methylbenzene
CID 145267915
2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl benzoate
CID 67590944
4-chloro-N-(2-methoxyethyl)benzamide
CID 3457742
tert-butyl N-[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenyl]carbamate
CID 9268246
tert-butyl N-[1-[(4-chlorobenzoyl)amino]-4-methylpentan-2-yl]carbamate
CID 20814870
tert-butyl N-[2-[(3,5-dichlorobenzoyl)amino]ethyl]carbamate
CID 52778263
tert-butyl N-[2-[2-(4-chlorophenyl)ethylcarbamoylamino]ethyl]carbamate
CID 108864604
tert-butyl N-[[4-[2-(4-chlorophenyl)acetyl]phenyl]methyl]carbamate
CID 53407073
[2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoyl]oxymethyl 2-ethyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butanoate
CID 139547649

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 2-[(4-chlorobenzoyl)amino]oxy-2-methylpropanoate?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 2-[(4-chlorobenzoyl)amino]oxy-2-methylpropanoate (CID 139548052) is 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 2-[(4-chlorobenzoyl)amino]oxy-2-methylpropanoate.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 2-[(4-chlorobenzoyl)amino]oxy-2-methylpropanoate?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 2-[(4-chlorobenzoyl)amino]oxy-2-methylpropanoate is CC(C)(C)OC(=O)NCCOC(=O)C(C)(C)ONC(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 2-[(4-chlorobenzoyl)amino]oxy-2-methylpropanoate?
The InChIKey is BNJIKWCIDSZQJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN2O6/c1-17(2,3)26-16(24)20-10-11-25-15(23)18(4,5)27-21-14(22)12-6-8-13(19)9-7-12/h6-9H,10-11H2,1-5H3,(H,20,24)(H,21,22).
What are the key properties of 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 2-[(4-chlorobenzoyl)amino]oxy-2-methylpropanoate?
2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 2-[(4-chlorobenzoyl)amino]oxy-2-methylpropanoate has a molecular weight of 400.86 g/mol, XLogP of 2.85, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 2-[(4-chlorobenzoyl)amino]oxy-2-methylpropanoate is sourced from PubChem (CID 139548052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).