ethyl (E)-4-[[3,3-dimethyl-2-[(4-methylmorpholine-3-carbonyl)amino]butanoyl]-methylamino]-2-methylbut-2-enoate;propane

C23H43N3O5 — CID 142813658

IUPACethyl (E)-4-[[3,3-dimethyl-2-[(4-methylmorpholine-3-carbonyl)amino]butanoyl]-methylamino]-2-methylbut-2-enoate;propane
SMILESCCC.CCOC(=O)/C(C)=C/CN(C)C(=O)C(NC(=O)C1COCCN1C)C(C)(C)C
InChIInChI=1S/C20H35N3O5.C3H8/c1-8-28-19(26)14(2)9-10-23(7)18(25)16(20(3,4)5)21-17(24)15-13-27-12-11-22(15)6;1-3-2/h9,15-16H,8,10-13H2,1-7H3,(H,21,24);3H2,1-2H3/b14-9+;
InChIKeyVQRBDZUSEAOBJR-KYIGKLDSSA-N
MW441.61 g/mol
LogP2.23
Rot. Bonds7

About ethyl (E)-4-[[3,3-dimethyl-2-[(4-methylmorpholine-3-carbonyl)amino]butanoyl]-methylamino]-2-methylbut-2-enoate;propane

ethyl (E)-4-[[3,3-dimethyl-2-[(4-methylmorpholine-3-carbonyl)amino]butanoyl]-methylamino]-2-methylbut-2-enoate;propane (PubChem CID 142813658) has the molecular formula C23H43N3O5 and a molecular weight of 441.61 g/mol. Its IUPAC name is ethyl (E)-4-[[3,3-dimethyl-2-[(4-methylmorpholine-3-carbonyl)amino]butanoyl]-methylamino]-2-methylbut-2-enoate;propane.

Molecular Properties

Compound Nameethyl (E)-4-[[3,3-dimethyl-2-[(4-methylmorpholine-3-carbonyl)amino]butanoyl]-methylamino]-2-methylbut-2-enoate;propane
PubChem CID142813658
Molecular FormulaC23H43N3O5
Molecular Weight441.61 g/mol
Exact Mass441.32
IUPAC Nameethyl (E)-4-[[3,3-dimethyl-2-[(4-methylmorpholine-3-carbonyl)amino]butanoyl]-methylamino]-2-methylbut-2-enoate;propane
SMILESCCC.CCOC(=O)/C(C)=C/CN(C)C(=O)C(NC(=O)C1COCCN1C)C(C)(C)C
InChIInChI=1S/C20H35N3O5.C3H8/c1-8-28-19(26)14(2)9-10-23(7)18(25)16(20(3,4)5)21-17(24)15-13-27-12-11-22(15)6;1-3-2/h9,15-16H,8,10-13H2,1-7H3,(H,21,24);3H2,1-2H3/b14-9+;
InChIKeyVQRBDZUSEAOBJR-KYIGKLDSSA-N
XLogP2.23
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.61
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (E)-4-[[3,3-dimethyl-2-[(4-methylmorpholine-3-carbonyl)amino]butanoyl]-methylamino]-2-methylbut-2-enoate;propane 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 ethyl (E)-4-[[3,3-dimethyl-2-[(4-methylmorpholine-3-carbonyl)amino]butanoyl]-methylamino]-2-methylbut-2-enoate;propane?
The IUPAC name of ethyl (E)-4-[[3,3-dimethyl-2-[(4-methylmorpholine-3-carbonyl)amino]butanoyl]-methylamino]-2-methylbut-2-enoate;propane (CID 142813658) is ethyl (E)-4-[[3,3-dimethyl-2-[(4-methylmorpholine-3-carbonyl)amino]butanoyl]-methylamino]-2-methylbut-2-enoate;propane.
What is the SMILES notation for ethyl (E)-4-[[3,3-dimethyl-2-[(4-methylmorpholine-3-carbonyl)amino]butanoyl]-methylamino]-2-methylbut-2-enoate;propane?
The canonical SMILES for ethyl (E)-4-[[3,3-dimethyl-2-[(4-methylmorpholine-3-carbonyl)amino]butanoyl]-methylamino]-2-methylbut-2-enoate;propane is CCC.CCOC(=O)/C(C)=C/CN(C)C(=O)C(NC(=O)C1COCCN1C)C(C)(C)C.
What is the InChIKey of ethyl (E)-4-[[3,3-dimethyl-2-[(4-methylmorpholine-3-carbonyl)amino]butanoyl]-methylamino]-2-methylbut-2-enoate;propane?
The InChIKey is VQRBDZUSEAOBJR-KYIGKLDSSA-N. The full InChI is InChI=1S/C20H35N3O5.C3H8/c1-8-28-19(26)14(2)9-10-23(7)18(25)16(20(3,4)5)21-17(24)15-13-27-12-11-22(15)6;1-3-2/h9,15-16H,8,10-13H2,1-7H3,(H,21,24);3H2,1-2H3/b14-9+;.
What are the key properties of ethyl (E)-4-[[3,3-dimethyl-2-[(4-methylmorpholine-3-carbonyl)amino]butanoyl]-methylamino]-2-methylbut-2-enoate;propane?
ethyl (E)-4-[[3,3-dimethyl-2-[(4-methylmorpholine-3-carbonyl)amino]butanoyl]-methylamino]-2-methylbut-2-enoate;propane has a molecular weight of 441.61 g/mol, XLogP of 2.23, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-[[3,3-dimethyl-2-[(4-methylmorpholine-3-carbonyl)amino]butanoyl]-methylamino]-2-methylbut-2-enoate;propane is sourced from PubChem (CID 142813658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).