but-3-ynyl 2-[2-[but-3-ynoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate

C17H24N2O5 — CID 91721412

IUPACbut-3-ynyl 2-[2-[but-3-ynoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate
SMILESC#CCCOC(=O)C(C)N(C)C(=O)C(C)N(C)C(=O)OCCC#C
InChIInChI=1S/C17H24N2O5/c1-7-9-11-23-16(21)14(4)18(5)15(20)13(3)19(6)17(22)24-12-10-8-2/h1-2,13-14H,9-12H2,3-6H3
InChIKeyPFGKWNHLVNEQGW-UHFFFAOYSA-N
MW336.39 g/mol
LogP0.88
Rot. Bonds8

About but-3-ynyl 2-[2-[but-3-ynoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate

but-3-ynyl 2-[2-[but-3-ynoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate (PubChem CID 91721412) has the molecular formula C17H24N2O5 and a molecular weight of 336.39 g/mol. Its IUPAC name is but-3-ynyl 2-[2-[but-3-ynoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate.

Molecular Properties

Compound Namebut-3-ynyl 2-[2-[but-3-ynoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate
PubChem CID91721412
Molecular FormulaC17H24N2O5
Molecular Weight336.39 g/mol
Exact Mass336.17
IUPAC Namebut-3-ynyl 2-[2-[but-3-ynoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate
SMILESC#CCCOC(=O)C(C)N(C)C(=O)C(C)N(C)C(=O)OCCC#C
InChIInChI=1S/C17H24N2O5/c1-7-9-11-23-16(21)14(4)18(5)15(20)13(3)19(6)17(22)24-12-10-8-2/h1-2,13-14H,9-12H2,3-6H3
InChIKeyPFGKWNHLVNEQGW-UHFFFAOYSA-N
XLogP0.88
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of but-3-ynyl 2-[2-[but-3-ynoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate?
The IUPAC name of but-3-ynyl 2-[2-[but-3-ynoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate (CID 91721412) is but-3-ynyl 2-[2-[but-3-ynoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate.
What is the SMILES notation for but-3-ynyl 2-[2-[but-3-ynoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate?
The canonical SMILES for but-3-ynyl 2-[2-[but-3-ynoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate is C#CCCOC(=O)C(C)N(C)C(=O)C(C)N(C)C(=O)OCCC#C.
What is the InChIKey of but-3-ynyl 2-[2-[but-3-ynoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate?
The InChIKey is PFGKWNHLVNEQGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O5/c1-7-9-11-23-16(21)14(4)18(5)15(20)13(3)19(6)17(22)24-12-10-8-2/h1-2,13-14H,9-12H2,3-6H3.
What are the key properties of but-3-ynyl 2-[2-[but-3-ynoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate?
but-3-ynyl 2-[2-[but-3-ynoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate has a molecular weight of 336.39 g/mol, XLogP of 0.88, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-ynyl 2-[2-[but-3-ynoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate is sourced from PubChem (CID 91721412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).