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

C21H31N3O6 — CID 91721648

IUPACbut-3-ynyl 2-[2-[2-[but-3-ynoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoyl-methylamino]propanoate
SMILESC#CCCOC(=O)C(C)N(C)C(=O)C(C)N(C)C(=O)C(C)N(C)C(=O)OCCC#C
InChIInChI=1S/C21H31N3O6/c1-9-11-13-29-20(27)17(5)23(7)18(25)15(3)22(6)19(26)16(4)24(8)21(28)30-14-12-10-2/h1-2,15-17H,11-14H2,3-8H3
InChIKeyJQKXJQPVSBRWOS-UHFFFAOYSA-N
MW421.49 g/mol
LogP0.73
Rot. Bonds10

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

but-3-ynyl 2-[2-[2-[but-3-ynoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoyl-methylamino]propanoate (PubChem CID 91721648) has the molecular formula C21H31N3O6 and a molecular weight of 421.49 g/mol. Its IUPAC name is but-3-ynyl 2-[2-[2-[but-3-ynoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoyl-methylamino]propanoate.

Molecular Properties

Compound Namebut-3-ynyl 2-[2-[2-[but-3-ynoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoyl-methylamino]propanoate
PubChem CID91721648
Molecular FormulaC21H31N3O6
Molecular Weight421.49 g/mol
Exact Mass421.22
IUPAC Namebut-3-ynyl 2-[2-[2-[but-3-ynoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoyl-methylamino]propanoate
SMILESC#CCCOC(=O)C(C)N(C)C(=O)C(C)N(C)C(=O)C(C)N(C)C(=O)OCCC#C
InChIInChI=1S/C21H31N3O6/c1-9-11-13-29-20(27)17(5)23(7)18(25)15(3)22(6)19(26)16(4)24(8)21(28)30-14-12-10-2/h1-2,15-17H,11-14H2,3-8H3
InChIKeyJQKXJQPVSBRWOS-UHFFFAOYSA-N
XLogP0.73
TPSA96.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[2-[but-3-ynoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoyl-methylamino]propanoate?
The IUPAC name of but-3-ynyl 2-[2-[2-[but-3-ynoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoyl-methylamino]propanoate (CID 91721648) is but-3-ynyl 2-[2-[2-[but-3-ynoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoyl-methylamino]propanoate.
What is the SMILES notation for but-3-ynyl 2-[2-[2-[but-3-ynoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoyl-methylamino]propanoate?
The canonical SMILES for but-3-ynyl 2-[2-[2-[but-3-ynoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoyl-methylamino]propanoate is C#CCCOC(=O)C(C)N(C)C(=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-[2-[but-3-ynoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoyl-methylamino]propanoate?
The InChIKey is JQKXJQPVSBRWOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O6/c1-9-11-13-29-20(27)17(5)23(7)18(25)15(3)22(6)19(26)16(4)24(8)21(28)30-14-12-10-2/h1-2,15-17H,11-14H2,3-8H3.
What are the key properties of but-3-ynyl 2-[2-[2-[but-3-ynoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoyl-methylamino]propanoate?
but-3-ynyl 2-[2-[2-[but-3-ynoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoyl-methylamino]propanoate has a molecular weight of 421.49 g/mol, XLogP of 0.73, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-ynyl 2-[2-[2-[but-3-ynoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoyl-methylamino]propanoate is sourced from PubChem (CID 91721648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).