but-3-enyl 2-[[2-[but-3-enoxycarbonyl(methyl)amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoate

C21H36N2O5 — CID 91728384

IUPACbut-3-enyl 2-[[2-[but-3-enoxycarbonyl(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/C21H36N2O5/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/h9-10,15-18H,1-2,11-14H2,3-8H3
InChIKeyYGQCTRYPHPMJDM-UHFFFAOYSA-N
MW396.53 g/mol
LogP3.26
Rot. Bonds12

About but-3-enyl 2-[[2-[but-3-enoxycarbonyl(methyl)amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoate

but-3-enyl 2-[[2-[but-3-enoxycarbonyl(methyl)amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoate (PubChem CID 91728384) has the molecular formula C21H36N2O5 and a molecular weight of 396.53 g/mol. Its IUPAC name is but-3-enyl 2-[[2-[but-3-enoxycarbonyl(methyl)amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoate.

Molecular Properties

Compound Namebut-3-enyl 2-[[2-[but-3-enoxycarbonyl(methyl)amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoate
PubChem CID91728384
Molecular FormulaC21H36N2O5
Molecular Weight396.53 g/mol
Exact Mass396.26
IUPAC Namebut-3-enyl 2-[[2-[but-3-enoxycarbonyl(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/C21H36N2O5/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/h9-10,15-18H,1-2,11-14H2,3-8H3
InChIKeyYGQCTRYPHPMJDM-UHFFFAOYSA-N
XLogP3.26
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.53
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze but-3-enyl 2-[[2-[but-3-enoxycarbonyl(methyl)amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of but-3-enyl 2-[[2-[but-3-enoxycarbonyl(methyl)amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoate?
The IUPAC name of but-3-enyl 2-[[2-[but-3-enoxycarbonyl(methyl)amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoate (CID 91728384) is but-3-enyl 2-[[2-[but-3-enoxycarbonyl(methyl)amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoate.
What is the SMILES notation for but-3-enyl 2-[[2-[but-3-enoxycarbonyl(methyl)amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoate?
The canonical SMILES for but-3-enyl 2-[[2-[but-3-enoxycarbonyl(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-enyl 2-[[2-[but-3-enoxycarbonyl(methyl)amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoate?
The InChIKey is YGQCTRYPHPMJDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N2O5/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/h9-10,15-18H,1-2,11-14H2,3-8H3.
What are the key properties of but-3-enyl 2-[[2-[but-3-enoxycarbonyl(methyl)amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoate?
but-3-enyl 2-[[2-[but-3-enoxycarbonyl(methyl)amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoate has a molecular weight of 396.53 g/mol, XLogP of 3.26, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-enyl 2-[[2-[but-3-enoxycarbonyl(methyl)amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoate is sourced from PubChem (CID 91728384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).