but-3-ynyl 2-[[2-[but-3-ynoxycarbonyl(methyl)amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoate

C21H32N2O5 — CID 91727783

IUPACbut-3-ynyl 2-[[2-[but-3-ynoxycarbonyl(methyl)amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoate
SMILESC#CCCOC(=O)C(C(C)C)N(C)C(=O)C(C(C)C)N(C)C(=O)OCCC#C
InChIInChI=1S/C21H32N2O5/c1-9-11-13-27-20(25)18(16(5)6)22(7)19(24)17(15(3)4)23(8)21(26)28-14-12-10-2/h1-2,15-18H,11-14H2,3-8H3
InChIKeyPRJFTFFBZUEASE-UHFFFAOYSA-N
MW392.50 g/mol
LogP2.15
Rot. Bonds10

About but-3-ynyl 2-[[2-[but-3-ynoxycarbonyl(methyl)amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoate

but-3-ynyl 2-[[2-[but-3-ynoxycarbonyl(methyl)amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoate (PubChem CID 91727783) has the molecular formula C21H32N2O5 and a molecular weight of 392.50 g/mol. Its IUPAC name is but-3-ynyl 2-[[2-[but-3-ynoxycarbonyl(methyl)amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoate.

Molecular Properties

Compound Namebut-3-ynyl 2-[[2-[but-3-ynoxycarbonyl(methyl)amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoate
PubChem CID91727783
Molecular FormulaC21H32N2O5
Molecular Weight392.50 g/mol
Exact Mass392.23
IUPAC Namebut-3-ynyl 2-[[2-[but-3-ynoxycarbonyl(methyl)amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoate
SMILESC#CCCOC(=O)C(C(C)C)N(C)C(=O)C(C(C)C)N(C)C(=O)OCCC#C
InChIInChI=1S/C21H32N2O5/c1-9-11-13-27-20(25)18(16(5)6)22(7)19(24)17(15(3)4)23(8)21(26)28-14-12-10-2/h1-2,15-18H,11-14H2,3-8H3
InChIKeyPRJFTFFBZUEASE-UHFFFAOYSA-N
XLogP2.15
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 52.15
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]-3-methylbutanoyl]-methylamino]-3-methylbutanoate?
The IUPAC name of but-3-ynyl 2-[[2-[but-3-ynoxycarbonyl(methyl)amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoate (CID 91727783) is but-3-ynyl 2-[[2-[but-3-ynoxycarbonyl(methyl)amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoate.
What is the SMILES notation for but-3-ynyl 2-[[2-[but-3-ynoxycarbonyl(methyl)amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoate?
The canonical SMILES for but-3-ynyl 2-[[2-[but-3-ynoxycarbonyl(methyl)amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoate is C#CCCOC(=O)C(C(C)C)N(C)C(=O)C(C(C)C)N(C)C(=O)OCCC#C.
What is the InChIKey of but-3-ynyl 2-[[2-[but-3-ynoxycarbonyl(methyl)amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoate?
The InChIKey is PRJFTFFBZUEASE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O5/c1-9-11-13-27-20(25)18(16(5)6)22(7)19(24)17(15(3)4)23(8)21(26)28-14-12-10-2/h1-2,15-18H,11-14H2,3-8H3.
What are the key properties of but-3-ynyl 2-[[2-[but-3-ynoxycarbonyl(methyl)amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoate?
but-3-ynyl 2-[[2-[but-3-ynoxycarbonyl(methyl)amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoate has a molecular weight of 392.50 g/mol, XLogP of 2.15, 10 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]-3-methylbutanoyl]-methylamino]-3-methylbutanoate is sourced from PubChem (CID 91727783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).