butyl 2-[methyl-[2-[methyl(prop-2-enoxycarbonyl)amino]propanoyl]amino]propanoate

C16H28N2O5 — CID 91717718

IUPACbutyl 2-[methyl-[2-[methyl(prop-2-enoxycarbonyl)amino]propanoyl]amino]propanoate
SMILESC=CCOC(=O)N(C)C(C)C(=O)N(C)C(C)C(=O)OCCCC
InChIInChI=1S/C16H28N2O5/c1-7-9-11-22-15(20)13(4)17(5)14(19)12(3)18(6)16(21)23-10-8-2/h8,12-13H,2,7,9-11H2,1,3-6H3
InChIKeyPESCSPIGCFOTKR-UHFFFAOYSA-N
MW328.41 g/mol
LogP1.82
Rot. Bonds9

About butyl 2-[methyl-[2-[methyl(prop-2-enoxycarbonyl)amino]propanoyl]amino]propanoate

butyl 2-[methyl-[2-[methyl(prop-2-enoxycarbonyl)amino]propanoyl]amino]propanoate (PubChem CID 91717718) has the molecular formula C16H28N2O5 and a molecular weight of 328.41 g/mol. Its IUPAC name is butyl 2-[methyl-[2-[methyl(prop-2-enoxycarbonyl)amino]propanoyl]amino]propanoate.

Molecular Properties

Compound Namebutyl 2-[methyl-[2-[methyl(prop-2-enoxycarbonyl)amino]propanoyl]amino]propanoate
PubChem CID91717718
Molecular FormulaC16H28N2O5
Molecular Weight328.41 g/mol
Exact Mass328.20
IUPAC Namebutyl 2-[methyl-[2-[methyl(prop-2-enoxycarbonyl)amino]propanoyl]amino]propanoate
SMILESC=CCOC(=O)N(C)C(C)C(=O)N(C)C(C)C(=O)OCCCC
InChIInChI=1S/C16H28N2O5/c1-7-9-11-22-15(20)13(4)17(5)14(19)12(3)18(6)16(21)23-10-8-2/h8,12-13H,2,7,9-11H2,1,3-6H3
InChIKeyPESCSPIGCFOTKR-UHFFFAOYSA-N
XLogP1.82
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 51.82
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 butyl 2-[methyl-[2-[methyl(prop-2-enoxycarbonyl)amino]propanoyl]amino]propanoate 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 butyl 2-[methyl-[2-[methyl(prop-2-enoxycarbonyl)amino]propanoyl]amino]propanoate?
The IUPAC name of butyl 2-[methyl-[2-[methyl(prop-2-enoxycarbonyl)amino]propanoyl]amino]propanoate (CID 91717718) is butyl 2-[methyl-[2-[methyl(prop-2-enoxycarbonyl)amino]propanoyl]amino]propanoate.
What is the SMILES notation for butyl 2-[methyl-[2-[methyl(prop-2-enoxycarbonyl)amino]propanoyl]amino]propanoate?
The canonical SMILES for butyl 2-[methyl-[2-[methyl(prop-2-enoxycarbonyl)amino]propanoyl]amino]propanoate is C=CCOC(=O)N(C)C(C)C(=O)N(C)C(C)C(=O)OCCCC.
What is the InChIKey of butyl 2-[methyl-[2-[methyl(prop-2-enoxycarbonyl)amino]propanoyl]amino]propanoate?
The InChIKey is PESCSPIGCFOTKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O5/c1-7-9-11-22-15(20)13(4)17(5)14(19)12(3)18(6)16(21)23-10-8-2/h8,12-13H,2,7,9-11H2,1,3-6H3.
What are the key properties of butyl 2-[methyl-[2-[methyl(prop-2-enoxycarbonyl)amino]propanoyl]amino]propanoate?
butyl 2-[methyl-[2-[methyl(prop-2-enoxycarbonyl)amino]propanoyl]amino]propanoate has a molecular weight of 328.41 g/mol, XLogP of 1.82, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[methyl-[2-[methyl(prop-2-enoxycarbonyl)amino]propanoyl]amino]propanoate is sourced from PubChem (CID 91717718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).