methyl 3-[2-[[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]methyl]phenyl]propanoate

C19H23N3O3 — CID 166418186

IUPACmethyl 3-[2-[[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]methyl]phenyl]propanoate
SMILESC#CCCC1(CCC(=O)NCc2ccccc2CCC(=O)OC)N=N1
InChIInChI=1S/C19H23N3O3/c1-3-4-12-19(21-22-19)13-11-17(23)20-14-16-8-6-5-7-15(16)9-10-18(24)25-2/h1,5-8H,4,9-14H2,2H3,(H,20,23)
InChIKeyLMVSVHYBYWKLKZ-UHFFFAOYSA-N
MW341.41 g/mol
LogP2.76
Rot. Bonds10

About methyl 3-[2-[[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]methyl]phenyl]propanoate

methyl 3-[2-[[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]methyl]phenyl]propanoate (PubChem CID 166418186) has the molecular formula C19H23N3O3 and a molecular weight of 341.41 g/mol. Its IUPAC name is methyl 3-[2-[[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]methyl]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-[[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]methyl]phenyl]propanoate
PubChem CID166418186
Molecular FormulaC19H23N3O3
Molecular Weight341.41 g/mol
Exact Mass341.17
IUPAC Namemethyl 3-[2-[[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]methyl]phenyl]propanoate
SMILESC#CCCC1(CCC(=O)NCc2ccccc2CCC(=O)OC)N=N1
InChIInChI=1S/C19H23N3O3/c1-3-4-12-19(21-22-19)13-11-17(23)20-14-16-8-6-5-7-15(16)9-10-18(24)25-2/h1,5-8H,4,9-14H2,2H3,(H,20,23)
InChIKeyLMVSVHYBYWKLKZ-UHFFFAOYSA-N
XLogP2.76
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[2-[[(2-chloroacetyl)amino]methyl]phenyl]propanoate
CID 166409208
3-(3-but-3-ynyldiazirin-3-yl)-N-(isoquinolin-1-ylmethyl)propanamide
CID 166417625
methyl 3-[2-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-1,3-thiazol-4-yl]propanoate
CID 166417899
N-(3-acetamido-2-methylphenyl)-3-(3-but-3-ynyldiazirin-3-yl)propanamide
CID 167831893
3-(3-but-3-ynyldiazirin-3-yl)-N-[[4-(dimethylamino)-2-pyridinyl]methyl]propanamide
CID 167900824
3-(3-but-3-ynyldiazirin-3-yl)-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]propanamide
CID 154773438
3-(3-but-3-ynyldiazirin-3-yl)-N-propylpropanamide
CID 170526590
3-(3-but-3-ynyldiazirin-3-yl)-N-[(propanoylamino)methyl]propanamide
CID 165022652
methyl 3-[2-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]ethylamino]benzoate
CID 167863790
3-(3-but-3-ynyldiazirin-3-yl)-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]propanamide
CID 167807779
3-(3-but-3-ynyldiazirin-3-yl)-N-[[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)phenyl]methyl]propanamide
CID 166409520
2-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-4-(4-methoxyphenyl)butanoic acid
CID 166430433

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]methyl]phenyl]propanoate?
The IUPAC name of methyl 3-[2-[[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]methyl]phenyl]propanoate (CID 166418186) is methyl 3-[2-[[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]methyl]phenyl]propanoate.
What is the SMILES notation for methyl 3-[2-[[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]methyl]phenyl]propanoate?
The canonical SMILES for methyl 3-[2-[[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]methyl]phenyl]propanoate is C#CCCC1(CCC(=O)NCc2ccccc2CCC(=O)OC)N=N1.
What is the InChIKey of methyl 3-[2-[[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]methyl]phenyl]propanoate?
The InChIKey is LMVSVHYBYWKLKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O3/c1-3-4-12-19(21-22-19)13-11-17(23)20-14-16-8-6-5-7-15(16)9-10-18(24)25-2/h1,5-8H,4,9-14H2,2H3,(H,20,23).
What are the key properties of methyl 3-[2-[[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]methyl]phenyl]propanoate?
methyl 3-[2-[[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]methyl]phenyl]propanoate has a molecular weight of 341.41 g/mol, XLogP of 2.76, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]methyl]phenyl]propanoate is sourced from PubChem (CID 166418186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).