methyl 2-[[2-[di(propan-2-yl)amino]-2-oxoacetyl]amino]butanoate

C13H24N2O4 — CID 132512410

IUPACmethyl 2-[[2-[di(propan-2-yl)amino]-2-oxoacetyl]amino]butanoate
SMILESCCC(NC(=O)C(=O)N(C(C)C)C(C)C)C(=O)OC
InChIInChI=1S/C13H24N2O4/c1-7-10(13(18)19-6)14-11(16)12(17)15(8(2)3)9(4)5/h8-10H,7H2,1-6H3,(H,14,16)
InChIKeyUPVQSGHMOQIOCO-UHFFFAOYSA-N
MW272.34 g/mol
LogP0.70
Rot. Bonds5

About methyl 2-[[2-[di(propan-2-yl)amino]-2-oxoacetyl]amino]butanoate

methyl 2-[[2-[di(propan-2-yl)amino]-2-oxoacetyl]amino]butanoate (PubChem CID 132512410) has the molecular formula C13H24N2O4 and a molecular weight of 272.34 g/mol. Its IUPAC name is methyl 2-[[2-[di(propan-2-yl)amino]-2-oxoacetyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 2-[[2-[di(propan-2-yl)amino]-2-oxoacetyl]amino]butanoate
PubChem CID132512410
Molecular FormulaC13H24N2O4
Molecular Weight272.34 g/mol
Exact Mass272.17
IUPAC Namemethyl 2-[[2-[di(propan-2-yl)amino]-2-oxoacetyl]amino]butanoate
SMILESCCC(NC(=O)C(=O)N(C(C)C)C(C)C)C(=O)OC
InChIInChI=1S/C13H24N2O4/c1-7-10(13(18)19-6)14-11(16)12(17)15(8(2)3)9(4)5/h8-10H,7H2,1-6H3,(H,14,16)
InChIKeyUPVQSGHMOQIOCO-UHFFFAOYSA-N
XLogP0.70
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[di(propan-2-yl)amino]-2-oxoacetyl]amino]butanoate?
The IUPAC name of methyl 2-[[2-[di(propan-2-yl)amino]-2-oxoacetyl]amino]butanoate (CID 132512410) is methyl 2-[[2-[di(propan-2-yl)amino]-2-oxoacetyl]amino]butanoate.
What is the SMILES notation for methyl 2-[[2-[di(propan-2-yl)amino]-2-oxoacetyl]amino]butanoate?
The canonical SMILES for methyl 2-[[2-[di(propan-2-yl)amino]-2-oxoacetyl]amino]butanoate is CCC(NC(=O)C(=O)N(C(C)C)C(C)C)C(=O)OC.
What is the InChIKey of methyl 2-[[2-[di(propan-2-yl)amino]-2-oxoacetyl]amino]butanoate?
The InChIKey is UPVQSGHMOQIOCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O4/c1-7-10(13(18)19-6)14-11(16)12(17)15(8(2)3)9(4)5/h8-10H,7H2,1-6H3,(H,14,16).
What are the key properties of methyl 2-[[2-[di(propan-2-yl)amino]-2-oxoacetyl]amino]butanoate?
methyl 2-[[2-[di(propan-2-yl)amino]-2-oxoacetyl]amino]butanoate has a molecular weight of 272.34 g/mol, XLogP of 0.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[di(propan-2-yl)amino]-2-oxoacetyl]amino]butanoate is sourced from PubChem (CID 132512410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).