methyl 2-[[2-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl-methylamino]acetyl]amino]benzoate

C19H22N4O4 — CID 166423261

IUPACmethyl 2-[[2-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl-methylamino]acetyl]amino]benzoate
SMILESC#CCCC1(CCC(=O)N(C)CC(=O)Nc2ccccc2C(=O)OC)N=N1
InChIInChI=1S/C19H22N4O4/c1-4-5-11-19(21-22-19)12-10-17(25)23(2)13-16(24)20-15-9-7-6-8-14(15)18(26)27-3/h1,6-9H,5,10-13H2,2-3H3,(H,20,24)
InChIKeyPZEJAFQOWUQCPK-UHFFFAOYSA-N
MW370.41 g/mol
LogP2.23
Rot. Bonds9

About methyl 2-[[2-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl-methylamino]acetyl]amino]benzoate

methyl 2-[[2-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl-methylamino]acetyl]amino]benzoate (PubChem CID 166423261) has the molecular formula C19H22N4O4 and a molecular weight of 370.41 g/mol. Its IUPAC name is methyl 2-[[2-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl-methylamino]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl-methylamino]acetyl]amino]benzoate
PubChem CID166423261
Molecular FormulaC19H22N4O4
Molecular Weight370.41 g/mol
Exact Mass370.16
IUPAC Namemethyl 2-[[2-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl-methylamino]acetyl]amino]benzoate
SMILESC#CCCC1(CCC(=O)N(C)CC(=O)Nc2ccccc2C(=O)OC)N=N1
InChIInChI=1S/C19H22N4O4/c1-4-5-11-19(21-22-19)12-10-17(25)23(2)13-16(24)20-15-9-7-6-8-14(15)18(26)27-3/h1,6-9H,5,10-13H2,2-3H3,(H,20,24)
InChIKeyPZEJAFQOWUQCPK-UHFFFAOYSA-N
XLogP2.23
TPSA100.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-[[2-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl-methylamino]acetyl]amino]benzoate with MolForge

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Related Compounds

methyl 7-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-1-(methoxymethyl)indazole-3-carboxylate
CID 166423387
methyl 2-[[2-[ethylsulfonyl(methyl)amino]acetyl]amino]benzoate
CID 94499210
methyl 2-[[2-[cyclohexyl(methyl)amino]acetyl]amino]benzoate
CID 40706173
methyl 2-[[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]acetyl]amino]benzoate
CID 8766688
methyl 2-[3-(dimethylsulfamoyl)propanoylamino]benzoate
CID 110343407
methyl 2-[[2-[acetyl(tert-butyl)amino]acetyl]amino]benzoate
CID 113166201
methyl 2-[[2-[acetyl(butyl)amino]acetyl]amino]benzoate
CID 113158758
methyl 2-[[ethyl(methyl)carbamoyl]amino]benzoate
CID 78916667
methyl 2-[[2-[methyl(2-pyridin-4-ylethyl)amino]acetyl]amino]benzoate
CID 109001431
N-[2-(4-bromopyrazol-1-yl)ethyl]-3-(3-but-3-ynyldiazirin-3-yl)-N-methylpropanamide
CID 167811170
methyl 2-[[4-(2-chlorophenyl)-4-oxobutanoyl]amino]benzoate
CID 110424083
methyl 2-[[2-[(4-chlorophenyl)methyl-methylamino]acetyl]amino]benzoate
CID 40710844

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl-methylamino]acetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl-methylamino]acetyl]amino]benzoate (CID 166423261) is methyl 2-[[2-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl-methylamino]acetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl-methylamino]acetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl-methylamino]acetyl]amino]benzoate is C#CCCC1(CCC(=O)N(C)CC(=O)Nc2ccccc2C(=O)OC)N=N1.
What is the InChIKey of methyl 2-[[2-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl-methylamino]acetyl]amino]benzoate?
The InChIKey is PZEJAFQOWUQCPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O4/c1-4-5-11-19(21-22-19)12-10-17(25)23(2)13-16(24)20-15-9-7-6-8-14(15)18(26)27-3/h1,6-9H,5,10-13H2,2-3H3,(H,20,24).
What are the key properties of methyl 2-[[2-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl-methylamino]acetyl]amino]benzoate?
methyl 2-[[2-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl-methylamino]acetyl]amino]benzoate has a molecular weight of 370.41 g/mol, XLogP of 2.23, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl-methylamino]acetyl]amino]benzoate is sourced from PubChem (CID 166423261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).