methyl 4-[2-[acetyl-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]amino]ethyl]benzoate

C18H26N2O5 — CID 69249654

IUPACmethyl 4-[2-[acetyl-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]amino]ethyl]benzoate
SMILESCOC(=O)c1ccc(CCN(C(C)=O)N(C)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C18H26N2O5/c1-13(21)20(19(5)17(23)25-18(2,3)4)12-11-14-7-9-15(10-8-14)16(22)24-6/h7-10H,11-12H2,1-6H3
InChIKeyGVZMNIMPGZNCPU-UHFFFAOYSA-N
MW350.42 g/mol
LogP2.65
Rot. Bonds4

About methyl 4-[2-[acetyl-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]amino]ethyl]benzoate

methyl 4-[2-[acetyl-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]amino]ethyl]benzoate (PubChem CID 69249654) has the molecular formula C18H26N2O5 and a molecular weight of 350.42 g/mol. Its IUPAC name is methyl 4-[2-[acetyl-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]amino]ethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[acetyl-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]amino]ethyl]benzoate
PubChem CID69249654
Molecular FormulaC18H26N2O5
Molecular Weight350.42 g/mol
Exact Mass350.18
IUPAC Namemethyl 4-[2-[acetyl-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]amino]ethyl]benzoate
SMILESCOC(=O)c1ccc(CCN(C(C)=O)N(C)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C18H26N2O5/c1-13(21)20(19(5)17(23)25-18(2,3)4)12-11-14-7-9-15(10-8-14)16(22)24-6/h7-10H,11-12H2,1-6H3
InChIKeyGVZMNIMPGZNCPU-UHFFFAOYSA-N
XLogP2.65
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-[2-[acetyl-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]amino]ethyl]benzoate 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

methyl 4-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoate
CID 58338883
methyl 4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate
CID 59163123
methyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]benzoate
CID 122389859
methyl 4-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoate
CID 126676707
methyl 4-[3-(4-methoxycarbonylphenyl)propyl]benzoate
CID 4063050
tert-butyl 4-(3-methoxy-3-oxopropyl)benzoate
CID 10422914
methyl 4-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]benzoate
CID 139612587
tert-butyl N-[2-(4-aminophenyl)ethyl]-N-methylcarbamate
CID 10083475
methyl 4-[6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]hexyl]benzoate
CID 158943277
methyl 4-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-ynylamino]benzoate
CID 71813273
3-(4-methoxycarbonylphenyl)-2,2-dimethylpropanoic acid
CID 138111814
methyl 4-[(2S)-3-[(2-methoxy-2-oxoethyl)-methylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]benzoate
CID 69100253

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[acetyl-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]amino]ethyl]benzoate?
The IUPAC name of methyl 4-[2-[acetyl-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]amino]ethyl]benzoate (CID 69249654) is methyl 4-[2-[acetyl-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]amino]ethyl]benzoate.
What is the SMILES notation for methyl 4-[2-[acetyl-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]amino]ethyl]benzoate?
The canonical SMILES for methyl 4-[2-[acetyl-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]amino]ethyl]benzoate is COC(=O)c1ccc(CCN(C(C)=O)N(C)C(=O)OC(C)(C)C)cc1.
What is the InChIKey of methyl 4-[2-[acetyl-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]amino]ethyl]benzoate?
The InChIKey is GVZMNIMPGZNCPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O5/c1-13(21)20(19(5)17(23)25-18(2,3)4)12-11-14-7-9-15(10-8-14)16(22)24-6/h7-10H,11-12H2,1-6H3.
What are the key properties of methyl 4-[2-[acetyl-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]amino]ethyl]benzoate?
methyl 4-[2-[acetyl-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]amino]ethyl]benzoate has a molecular weight of 350.42 g/mol, XLogP of 2.65, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[acetyl-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]amino]ethyl]benzoate is sourced from PubChem (CID 69249654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).