methyl 2-[[2-[(1-methoxy-3-methyl-1-oxopentan-2-yl)amino]-3,4-dioxocyclobuten-1-yl]amino]-3-methylpentanoate

C18H28N2O6 — CID 139616359

IUPACmethyl 2-[[2-[(1-methoxy-3-methyl-1-oxopentan-2-yl)amino]-3,4-dioxocyclobuten-1-yl]amino]-3-methylpentanoate
SMILESCCC(C)C(Nc1c(NC(C(=O)OC)C(C)CC)c(=O)c1=O)C(=O)OC
InChIInChI=1S/C18H28N2O6/c1-7-9(3)11(17(23)25-5)19-13-14(16(22)15(13)21)20-12(10(4)8-2)18(24)26-6/h9-12,19-20H,7-8H2,1-6H3
InChIKeySCUGUYKODRAMBT-UHFFFAOYSA-N
MW368.43 g/mol
LogP1.28
Rot. Bonds10

About methyl 2-[[2-[(1-methoxy-3-methyl-1-oxopentan-2-yl)amino]-3,4-dioxocyclobuten-1-yl]amino]-3-methylpentanoate

methyl 2-[[2-[(1-methoxy-3-methyl-1-oxopentan-2-yl)amino]-3,4-dioxocyclobuten-1-yl]amino]-3-methylpentanoate (PubChem CID 139616359) has the molecular formula C18H28N2O6 and a molecular weight of 368.43 g/mol. Its IUPAC name is methyl 2-[[2-[(1-methoxy-3-methyl-1-oxopentan-2-yl)amino]-3,4-dioxocyclobuten-1-yl]amino]-3-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[[2-[(1-methoxy-3-methyl-1-oxopentan-2-yl)amino]-3,4-dioxocyclobuten-1-yl]amino]-3-methylpentanoate
PubChem CID139616359
Molecular FormulaC18H28N2O6
Molecular Weight368.43 g/mol
Exact Mass368.19
IUPAC Namemethyl 2-[[2-[(1-methoxy-3-methyl-1-oxopentan-2-yl)amino]-3,4-dioxocyclobuten-1-yl]amino]-3-methylpentanoate
SMILESCCC(C)C(Nc1c(NC(C(=O)OC)C(C)CC)c(=O)c1=O)C(=O)OC
InChIInChI=1S/C18H28N2O6/c1-7-9(3)11(17(23)25-5)19-13-14(16(22)15(13)21)20-12(10(4)8-2)18(24)26-6/h9-12,19-20H,7-8H2,1-6H3
InChIKeySCUGUYKODRAMBT-UHFFFAOYSA-N
XLogP1.28
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 2-[[2-[(1-methoxy-3-methyl-1-oxopentan-2-yl)amino]-3,4-dioxocyclobuten-1-yl]amino]-3-methylpentanoate with MolForge

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Related Compounds

methyl 2-(4-chloroanilino)-3-methylpentanoate
CID 61319355
methyl 2-[[(2S)-2-aminopropanoyl]amino]-3-methylpentanoate
CID 61146510
methyl 2-(3-methoxyanilino)-3-methylpentanoate
CID 61319353
methyl 2-(1-methoxypropan-2-ylamino)-3-methylpentanoate
CID 62535658
methyl 3-methyl-2-(propan-2-ylsulfonylamino)pentanoate
CID 64585319
methyl 2-(cyclopropylmethylamino)-3-methylpentanoate
CID 43732464
methyl (2S,3S)-2-benzamido-3-methylpentanoate
CID 13148833
methyl 3-methyl-2-[1-(4-methylphenyl)ethylamino]pentanoate
CID 43732410
methyl (2S)-2-(benzylamino)-3-methylpentanoate
CID 71027070
methyl (2S,3R)-2-hydroxy-3-methylpentanoate
CID 13262415
methyl (2R,3R)-2-hydroxy-3-methylpentanoate
CID 13262413
methyl 2-(3,3-dimethylbutanoylamino)-3-methylpentanoate
CID 86977052

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[(1-methoxy-3-methyl-1-oxopentan-2-yl)amino]-3,4-dioxocyclobuten-1-yl]amino]-3-methylpentanoate?
The IUPAC name of methyl 2-[[2-[(1-methoxy-3-methyl-1-oxopentan-2-yl)amino]-3,4-dioxocyclobuten-1-yl]amino]-3-methylpentanoate (CID 139616359) is methyl 2-[[2-[(1-methoxy-3-methyl-1-oxopentan-2-yl)amino]-3,4-dioxocyclobuten-1-yl]amino]-3-methylpentanoate.
What is the SMILES notation for methyl 2-[[2-[(1-methoxy-3-methyl-1-oxopentan-2-yl)amino]-3,4-dioxocyclobuten-1-yl]amino]-3-methylpentanoate?
The canonical SMILES for methyl 2-[[2-[(1-methoxy-3-methyl-1-oxopentan-2-yl)amino]-3,4-dioxocyclobuten-1-yl]amino]-3-methylpentanoate is CCC(C)C(Nc1c(NC(C(=O)OC)C(C)CC)c(=O)c1=O)C(=O)OC.
What is the InChIKey of methyl 2-[[2-[(1-methoxy-3-methyl-1-oxopentan-2-yl)amino]-3,4-dioxocyclobuten-1-yl]amino]-3-methylpentanoate?
The InChIKey is SCUGUYKODRAMBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O6/c1-7-9(3)11(17(23)25-5)19-13-14(16(22)15(13)21)20-12(10(4)8-2)18(24)26-6/h9-12,19-20H,7-8H2,1-6H3.
What are the key properties of methyl 2-[[2-[(1-methoxy-3-methyl-1-oxopentan-2-yl)amino]-3,4-dioxocyclobuten-1-yl]amino]-3-methylpentanoate?
methyl 2-[[2-[(1-methoxy-3-methyl-1-oxopentan-2-yl)amino]-3,4-dioxocyclobuten-1-yl]amino]-3-methylpentanoate has a molecular weight of 368.43 g/mol, XLogP of 1.28, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[(1-methoxy-3-methyl-1-oxopentan-2-yl)amino]-3,4-dioxocyclobuten-1-yl]amino]-3-methylpentanoate is sourced from PubChem (CID 139616359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).