methyl 2-[[2-(3-methylbutylamino)-2-oxoacetyl]amino]benzoate

C15H20N2O4 — CID 108512526

IUPACmethyl 2-[[2-(3-methylbutylamino)-2-oxoacetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)C(=O)NCCC(C)C
InChIInChI=1S/C15H20N2O4/c1-10(2)8-9-16-13(18)14(19)17-12-7-5-4-6-11(12)15(20)21-3/h4-7,10H,8-9H2,1-3H3,(H,16,18)(H,17,19)
InChIKeyGOYARTUTPOAMQP-UHFFFAOYSA-N
MW292.34 g/mol
LogP1.57
Rot. Bonds5

About methyl 2-[[2-(3-methylbutylamino)-2-oxoacetyl]amino]benzoate

methyl 2-[[2-(3-methylbutylamino)-2-oxoacetyl]amino]benzoate (PubChem CID 108512526) has the molecular formula C15H20N2O4 and a molecular weight of 292.34 g/mol. Its IUPAC name is methyl 2-[[2-(3-methylbutylamino)-2-oxoacetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-(3-methylbutylamino)-2-oxoacetyl]amino]benzoate
PubChem CID108512526
Molecular FormulaC15H20N2O4
Molecular Weight292.34 g/mol
Exact Mass292.14
IUPAC Namemethyl 2-[[2-(3-methylbutylamino)-2-oxoacetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)C(=O)NCCC(C)C
InChIInChI=1S/C15H20N2O4/c1-10(2)8-9-16-13(18)14(19)17-12-7-5-4-6-11(12)15(20)21-3/h4-7,10H,8-9H2,1-3H3,(H,16,18)(H,17,19)
InChIKeyGOYARTUTPOAMQP-UHFFFAOYSA-N
XLogP1.57
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[[2-(2-hydroxyethylamino)-2-oxoacetyl]amino]benzoate
CID 108512450
methyl 2-[[2-(2-hydroxypropylamino)-2-oxoacetyl]amino]benzoate
CID 108512393
methyl 2-[[2-(ethylamino)-2-oxoacetyl]amino]benzoate
CID 108512394
methyl 2-(2-oxopropanoylamino)benzoate
CID 82127719
methyl 2-[[2-[2-(4-chlorophenyl)ethylamino]-2-oxoacetyl]amino]benzoate
CID 108985817
methyl 2-[[2-oxo-2-(prop-2-enylamino)acetyl]amino]benzoate
CID 3607334
methyl 2-[[2-(2-ethoxycarbonylanilino)-2-oxoacetyl]amino]benzoate
CID 108501747
methyl 2-[[2-[(4-chlorophenyl)methylamino]-2-oxoacetyl]amino]benzoate
CID 108507696
methyl 2-[[2-(4-methylpentanoyloxy)acetyl]amino]benzoate
CID 7848385
methyl 2-(2-methylpentanoylamino)benzoate
CID 2904418
methyl 2-(2-methylprop-2-enoylamino)benzoate
CID 23293368
N'-(4-hydroxy-2-methylphenyl)-N-(3-methylbutyl)oxamide
CID 108509660

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(3-methylbutylamino)-2-oxoacetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-(3-methylbutylamino)-2-oxoacetyl]amino]benzoate (CID 108512526) is methyl 2-[[2-(3-methylbutylamino)-2-oxoacetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-(3-methylbutylamino)-2-oxoacetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-(3-methylbutylamino)-2-oxoacetyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)C(=O)NCCC(C)C.
What is the InChIKey of methyl 2-[[2-(3-methylbutylamino)-2-oxoacetyl]amino]benzoate?
The InChIKey is GOYARTUTPOAMQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-10(2)8-9-16-13(18)14(19)17-12-7-5-4-6-11(12)15(20)21-3/h4-7,10H,8-9H2,1-3H3,(H,16,18)(H,17,19).
What are the key properties of methyl 2-[[2-(3-methylbutylamino)-2-oxoacetyl]amino]benzoate?
methyl 2-[[2-(3-methylbutylamino)-2-oxoacetyl]amino]benzoate has a molecular weight of 292.34 g/mol, XLogP of 1.57, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(3-methylbutylamino)-2-oxoacetyl]amino]benzoate is sourced from PubChem (CID 108512526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).