methyl 4-[[2-[acetyl(2-aminoethyl)amino]-2-oxoacetyl]amino]benzoate

C14H17N3O5 — CID 108528160

IUPACmethyl 4-[[2-[acetyl(2-aminoethyl)amino]-2-oxoacetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C(=O)N(CCN)C(C)=O)cc1
InChIInChI=1S/C14H17N3O5/c1-9(18)17(8-7-15)13(20)12(19)16-11-5-3-10(4-6-11)14(21)22-2/h3-6H,7-8,15H2,1-2H3,(H,16,19)
InChIKeyWJLCALXPZJFOOI-UHFFFAOYSA-N
MW307.31 g/mol
LogP-0.25
Rot. Bonds4

About methyl 4-[[2-[acetyl(2-aminoethyl)amino]-2-oxoacetyl]amino]benzoate

methyl 4-[[2-[acetyl(2-aminoethyl)amino]-2-oxoacetyl]amino]benzoate (PubChem CID 108528160) has the molecular formula C14H17N3O5 and a molecular weight of 307.31 g/mol. Its IUPAC name is methyl 4-[[2-[acetyl(2-aminoethyl)amino]-2-oxoacetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[acetyl(2-aminoethyl)amino]-2-oxoacetyl]amino]benzoate
PubChem CID108528160
Molecular FormulaC14H17N3O5
Molecular Weight307.31 g/mol
Exact Mass307.12
IUPAC Namemethyl 4-[[2-[acetyl(2-aminoethyl)amino]-2-oxoacetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C(=O)N(CCN)C(C)=O)cc1
InChIInChI=1S/C14H17N3O5/c1-9(18)17(8-7-15)13(20)12(19)16-11-5-3-10(4-6-11)14(21)22-2/h3-6H,7-8,15H2,1-2H3,(H,16,19)
InChIKeyWJLCALXPZJFOOI-UHFFFAOYSA-N
XLogP-0.25
TPSA118.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 5-0.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 4-[[2-[acetyl(2-aminoethyl)amino]-2-oxoacetyl]amino]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

N'-acetyl-N'-(2-aminoethyl)-N-[4-chloro-3-(trifluoromethyl)phenyl]oxamide
CID 108515874
methyl 4-[[2-(4-fluoroanilino)-2-oxoacetyl]amino]benzoate
CID 44999647
N'-acetyl-N'-(2-aminoethyl)-N-(2-methoxy-5-methylphenyl)oxamide
CID 108515609
methyl 4-[(2-ethoxy-2-oxoacetyl)amino]benzoate
CID 2880570
methyl 4-[[2-[benzyl(methyl)amino]-2-oxoacetyl]amino]benzoate
CID 108518797
N-(2-aminoethyl)-N-[(4-tert-butylphenyl)carbamoyl]acetamide
CID 108884864
ethyl 4-[[2-(dipropylamino)-2-oxoacetyl]amino]benzoate
CID 108500129
ethyl 4-[[2-[3-aminopropyl(formyl)amino]-2-oxoacetyl]amino]benzoate
CID 108500130
2-[N-(2-aminoethyl)-4-methoxycarbonylanilino]acetic acid
CID 117013533
N'-acetyl-N'-(2-aminoethyl)-N-(4-bromo-2-methylphenyl)oxamide
CID 108531302
methyl 4-(2,2,2-trifluoroethylcarbamoylamino)benzoate
CID 115584006
methyl 4-[(3,3-dimethyl-4-oxopentanoyl)amino]benzoate
CID 23265923

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[acetyl(2-aminoethyl)amino]-2-oxoacetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[acetyl(2-aminoethyl)amino]-2-oxoacetyl]amino]benzoate (CID 108528160) is methyl 4-[[2-[acetyl(2-aminoethyl)amino]-2-oxoacetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[acetyl(2-aminoethyl)amino]-2-oxoacetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[acetyl(2-aminoethyl)amino]-2-oxoacetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)C(=O)N(CCN)C(C)=O)cc1.
What is the InChIKey of methyl 4-[[2-[acetyl(2-aminoethyl)amino]-2-oxoacetyl]amino]benzoate?
The InChIKey is WJLCALXPZJFOOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O5/c1-9(18)17(8-7-15)13(20)12(19)16-11-5-3-10(4-6-11)14(21)22-2/h3-6H,7-8,15H2,1-2H3,(H,16,19).
What are the key properties of methyl 4-[[2-[acetyl(2-aminoethyl)amino]-2-oxoacetyl]amino]benzoate?
methyl 4-[[2-[acetyl(2-aminoethyl)amino]-2-oxoacetyl]amino]benzoate has a molecular weight of 307.31 g/mol, XLogP of -0.25, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[acetyl(2-aminoethyl)amino]-2-oxoacetyl]amino]benzoate is sourced from PubChem (CID 108528160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).