2-methylidenebut-3-enyl 3-methyl-2-[methyl-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl]amino]butanoate

C20H36N2O5 — CID 123429834

IUPAC2-methylidenebut-3-enyl 3-methyl-2-[methyl-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl]amino]butanoate
SMILESC=CC(=C)COC(=O)C(C(C)C)N(C)CCOCCNC(=O)OC(C)(C)C
InChIInChI=1S/C20H36N2O5/c1-9-16(4)14-26-18(23)17(15(2)3)22(8)11-13-25-12-10-21-19(24)27-20(5,6)7/h9,15,17H,1,4,10-14H2,2-3,5-8H3,(H,21,24)
InChIKeyKVFBNLNIXSMKLP-UHFFFAOYSA-N
MW384.52 g/mol
LogP2.77
Rot. Bonds12

About 2-methylidenebut-3-enyl 3-methyl-2-[methyl-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl]amino]butanoate

2-methylidenebut-3-enyl 3-methyl-2-[methyl-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl]amino]butanoate (PubChem CID 123429834) has the molecular formula C20H36N2O5 and a molecular weight of 384.52 g/mol. Its IUPAC name is 2-methylidenebut-3-enyl 3-methyl-2-[methyl-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl]amino]butanoate.

Molecular Properties

Compound Name2-methylidenebut-3-enyl 3-methyl-2-[methyl-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl]amino]butanoate
PubChem CID123429834
Molecular FormulaC20H36N2O5
Molecular Weight384.52 g/mol
Exact Mass384.26
IUPAC Name2-methylidenebut-3-enyl 3-methyl-2-[methyl-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl]amino]butanoate
SMILESC=CC(=C)COC(=O)C(C(C)C)N(C)CCOCCNC(=O)OC(C)(C)C
InChIInChI=1S/C20H36N2O5/c1-9-16(4)14-26-18(23)17(15(2)3)22(8)11-13-25-12-10-21-19(24)27-20(5,6)7/h9,15,17H,1,4,10-14H2,2-3,5-8H3,(H,21,24)
InChIKeyKVFBNLNIXSMKLP-UHFFFAOYSA-N
XLogP2.77
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.52
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methylidenebut-3-enyl 3-methyl-2-[methyl-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl]amino]butanoate?
The IUPAC name of 2-methylidenebut-3-enyl 3-methyl-2-[methyl-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl]amino]butanoate (CID 123429834) is 2-methylidenebut-3-enyl 3-methyl-2-[methyl-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl]amino]butanoate.
What is the SMILES notation for 2-methylidenebut-3-enyl 3-methyl-2-[methyl-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl]amino]butanoate?
The canonical SMILES for 2-methylidenebut-3-enyl 3-methyl-2-[methyl-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl]amino]butanoate is C=CC(=C)COC(=O)C(C(C)C)N(C)CCOCCNC(=O)OC(C)(C)C.
What is the InChIKey of 2-methylidenebut-3-enyl 3-methyl-2-[methyl-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl]amino]butanoate?
The InChIKey is KVFBNLNIXSMKLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N2O5/c1-9-16(4)14-26-18(23)17(15(2)3)22(8)11-13-25-12-10-21-19(24)27-20(5,6)7/h9,15,17H,1,4,10-14H2,2-3,5-8H3,(H,21,24).
What are the key properties of 2-methylidenebut-3-enyl 3-methyl-2-[methyl-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl]amino]butanoate?
2-methylidenebut-3-enyl 3-methyl-2-[methyl-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl]amino]butanoate has a molecular weight of 384.52 g/mol, XLogP of 2.77, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidenebut-3-enyl 3-methyl-2-[methyl-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl]amino]butanoate is sourced from PubChem (CID 123429834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).