methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-(2-methylphenyl)-4-oxobutanoate

C22H31NO7 — CID 162417626

IUPACmethyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-(2-methylphenyl)-4-oxobutanoate
SMILESCOC(=O)C(CC(=O)c1ccccc1C)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C22H31NO7/c1-14-11-9-10-12-15(14)17(24)13-16(18(25)28-8)23(19(26)29-21(2,3)4)20(27)30-22(5,6)7/h9-12,16H,13H2,1-8H3
InChIKeyARNITRCVGJSKKP-UHFFFAOYSA-N
MW421.49 g/mol
LogP4.28
Rot. Bonds5

About methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-(2-methylphenyl)-4-oxobutanoate

methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-(2-methylphenyl)-4-oxobutanoate (PubChem CID 162417626) has the molecular formula C22H31NO7 and a molecular weight of 421.49 g/mol. Its IUPAC name is methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-(2-methylphenyl)-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-(2-methylphenyl)-4-oxobutanoate
PubChem CID162417626
Molecular FormulaC22H31NO7
Molecular Weight421.49 g/mol
Exact Mass421.21
IUPAC Namemethyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-(2-methylphenyl)-4-oxobutanoate
SMILESCOC(=O)C(CC(=O)c1ccccc1C)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C22H31NO7/c1-14-11-9-10-12-15(14)17(24)13-16(18(25)28-8)23(19(26)29-21(2,3)4)20(27)30-22(5,6)7/h9-12,16H,13H2,1-8H3
InChIKeyARNITRCVGJSKKP-UHFFFAOYSA-N
XLogP4.28
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-(2-methylphenyl)-4-oxobutanoate 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

tert-butyl (2S)-1-[4-(3-methyl-1,4-dioxonaphthalen-2-yl)butanoyl]pyrrolidine-2-carboxylate
CID 142457318
2-(((Tert-butoxy)carbonyl)amino)-4-oxo-4-phenylbutanoic acid
CID 68826360
tert-butyl (2S)-2-[4-(3-methyl-1,4-dioxonaphthalen-2-yl)butanoylamino]pentanoate
CID 155565654
tert-butyl (2S)-4-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 146166620
Methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-(4-fluorophenyl)-4-oxobutanoate
CID 162417627
Methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-4-[3-(trifluoromethyl)phenyl]butanoate
CID 162417628
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylbutanoate
CID 15234705
Methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate
CID 72302464
Methyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-(4,4,4-trifluoro-3-oxobutanoyl)phenyl]propanoate
CID 70972403
ethyl (2S)-2-acetamido-4-oxo-4-phenylbutanoate
CID 10563501
ethyl (2R)-2-(dodecanoylamino)-4-oxo-4-phenylbutanoate
CID 11373072
ethyl (2R)-2-acetamido-4-oxo-4-phenylbutanoate
CID 12141146

Frequently Asked Questions

What is the IUPAC name of methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-(2-methylphenyl)-4-oxobutanoate?
The IUPAC name of methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-(2-methylphenyl)-4-oxobutanoate (CID 162417626) is methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-(2-methylphenyl)-4-oxobutanoate.
What is the SMILES notation for methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-(2-methylphenyl)-4-oxobutanoate?
The canonical SMILES for methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-(2-methylphenyl)-4-oxobutanoate is COC(=O)C(CC(=O)c1ccccc1C)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-(2-methylphenyl)-4-oxobutanoate?
The InChIKey is ARNITRCVGJSKKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO7/c1-14-11-9-10-12-15(14)17(24)13-16(18(25)28-8)23(19(26)29-21(2,3)4)20(27)30-22(5,6)7/h9-12,16H,13H2,1-8H3.
What are the key properties of methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-(2-methylphenyl)-4-oxobutanoate?
methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-(2-methylphenyl)-4-oxobutanoate has a molecular weight of 421.49 g/mol, XLogP of 4.28, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-(2-methylphenyl)-4-oxobutanoate is sourced from PubChem (CID 162417626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).