[2-[(4-chlorobenzoyl)amino]oxy-2-methylpropanoyl]oxymethyl 2-(aminomethyl)-2-ethylbutanoate

C19H27ClN2O6 — CID 139548082

IUPAC[2-[(4-chlorobenzoyl)amino]oxy-2-methylpropanoyl]oxymethyl 2-(aminomethyl)-2-ethylbutanoate
SMILESCCC(CC)(CN)C(=O)OCOC(=O)C(C)(C)ONC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H27ClN2O6/c1-5-19(6-2,11-21)17(25)27-12-26-16(24)18(3,4)28-22-15(23)13-7-9-14(20)10-8-13/h7-10H,5-6,11-12,21H2,1-4H3,(H,22,23)
InChIKeyTXSIIYUIIIFLCN-UHFFFAOYSA-N
MW414.89 g/mol
LogP2.59
Rot. Bonds10

About [2-[(4-chlorobenzoyl)amino]oxy-2-methylpropanoyl]oxymethyl 2-(aminomethyl)-2-ethylbutanoate

[2-[(4-chlorobenzoyl)amino]oxy-2-methylpropanoyl]oxymethyl 2-(aminomethyl)-2-ethylbutanoate (PubChem CID 139548082) has the molecular formula C19H27ClN2O6 and a molecular weight of 414.89 g/mol. Its IUPAC name is [2-[(4-chlorobenzoyl)amino]oxy-2-methylpropanoyl]oxymethyl 2-(aminomethyl)-2-ethylbutanoate.

Molecular Properties

Compound Name[2-[(4-chlorobenzoyl)amino]oxy-2-methylpropanoyl]oxymethyl 2-(aminomethyl)-2-ethylbutanoate
PubChem CID139548082
Molecular FormulaC19H27ClN2O6
Molecular Weight414.89 g/mol
Exact Mass414.16
IUPAC Name[2-[(4-chlorobenzoyl)amino]oxy-2-methylpropanoyl]oxymethyl 2-(aminomethyl)-2-ethylbutanoate
SMILESCCC(CC)(CN)C(=O)OCOC(=O)C(C)(C)ONC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H27ClN2O6/c1-5-19(6-2,11-21)17(25)27-12-26-16(24)18(3,4)28-22-15(23)13-7-9-14(20)10-8-13/h7-10H,5-6,11-12,21H2,1-4H3,(H,22,23)
InChIKeyTXSIIYUIIIFLCN-UHFFFAOYSA-N
XLogP2.59
TPSA116.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.89
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 2-[(4-chlorobenzoyl)amino]oxy-2-methylpropanoate
CID 139548052
[2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoyl]oxymethyl 2-ethyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butanoate
CID 139547649
N-(3-amino-2,2-difluoropropyl)-4-chlorobenzamide
CID 114383666
3-(aminomethyl)-1-(4-chlorophenyl)-3-ethylpentan-2-one
CID 116603686
4-chloro-N-(1-hydroxy-3-methylpentan-3-yl)benzamide
CID 103945880
(2-methylpropan-2-yl)oxycarbonyloxymethyl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate
CID 56666790
ethyl 3-amino-2-(4-chlorophenyl)-2-hydroxypropanoate
CID 85373846
[(2S)-2-aminopropanoyl]oxymethyl 2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoate
CID 139547470
propyl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate
CID 71360491
1-(4-chlorophenyl)-2-(diethylamino)-2-methylpropan-1-one
CID 79054221
ethyl 2,2-bis(4-chlorophenyl)-2-hydroxyacetate
CID 160629016
2-(aminomethyl)-N-[(4-chlorophenyl)methyl]-2-ethyl-N-methylbutanamide
CID 115432066

Frequently Asked Questions

What is the IUPAC name of [2-[(4-chlorobenzoyl)amino]oxy-2-methylpropanoyl]oxymethyl 2-(aminomethyl)-2-ethylbutanoate?
The IUPAC name of [2-[(4-chlorobenzoyl)amino]oxy-2-methylpropanoyl]oxymethyl 2-(aminomethyl)-2-ethylbutanoate (CID 139548082) is [2-[(4-chlorobenzoyl)amino]oxy-2-methylpropanoyl]oxymethyl 2-(aminomethyl)-2-ethylbutanoate.
What is the SMILES notation for [2-[(4-chlorobenzoyl)amino]oxy-2-methylpropanoyl]oxymethyl 2-(aminomethyl)-2-ethylbutanoate?
The canonical SMILES for [2-[(4-chlorobenzoyl)amino]oxy-2-methylpropanoyl]oxymethyl 2-(aminomethyl)-2-ethylbutanoate is CCC(CC)(CN)C(=O)OCOC(=O)C(C)(C)ONC(=O)c1ccc(Cl)cc1.
What is the InChIKey of [2-[(4-chlorobenzoyl)amino]oxy-2-methylpropanoyl]oxymethyl 2-(aminomethyl)-2-ethylbutanoate?
The InChIKey is TXSIIYUIIIFLCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27ClN2O6/c1-5-19(6-2,11-21)17(25)27-12-26-16(24)18(3,4)28-22-15(23)13-7-9-14(20)10-8-13/h7-10H,5-6,11-12,21H2,1-4H3,(H,22,23).
What are the key properties of [2-[(4-chlorobenzoyl)amino]oxy-2-methylpropanoyl]oxymethyl 2-(aminomethyl)-2-ethylbutanoate?
[2-[(4-chlorobenzoyl)amino]oxy-2-methylpropanoyl]oxymethyl 2-(aminomethyl)-2-ethylbutanoate has a molecular weight of 414.89 g/mol, XLogP of 2.59, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-chlorobenzoyl)amino]oxy-2-methylpropanoyl]oxymethyl 2-(aminomethyl)-2-ethylbutanoate is sourced from PubChem (CID 139548082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).