ethane;(E)-4-[(2-formamidoacetyl)-methylamino]-2-methylbut-2-enoic acid;propane;1-propan-2-ylpiperidine

C22H45N3O4 — CID 159230166

IUPACethane;(E)-4-[(2-formamidoacetyl)-methylamino]-2-methylbut-2-enoic acid;propane;1-propan-2-ylpiperidine
SMILESC/C(=C\CN(C)C(=O)CNC=O)C(=O)O.CC.CC(C)N1CCCCC1.CCC
InChIInChI=1S/C9H14N2O4.C8H17N.C3H8.C2H6/c1-7(9(14)15)3-4-11(2)8(13)5-10-6-12;1-8(2)9-6-4-3-5-7-9;1-3-2;1-2/h3,6H,4-5H2,1-2H3,(H,10,12)(H,14,15);8H,3-7H2,1-2H3;3H2,1-2H3;1-2H3/b7-3+;;;
InChIKeyKSUISZKTWGITRU-XAEFZVGHSA-N
MW415.62 g/mol
LogP3.54
Rot. Bonds7

About ethane;(E)-4-[(2-formamidoacetyl)-methylamino]-2-methylbut-2-enoic acid;propane;1-propan-2-ylpiperidine

ethane;(E)-4-[(2-formamidoacetyl)-methylamino]-2-methylbut-2-enoic acid;propane;1-propan-2-ylpiperidine (PubChem CID 159230166) has the molecular formula C22H45N3O4 and a molecular weight of 415.62 g/mol. Its IUPAC name is ethane;(E)-4-[(2-formamidoacetyl)-methylamino]-2-methylbut-2-enoic acid;propane;1-propan-2-ylpiperidine.

Molecular Properties

Compound Nameethane;(E)-4-[(2-formamidoacetyl)-methylamino]-2-methylbut-2-enoic acid;propane;1-propan-2-ylpiperidine
PubChem CID159230166
Molecular FormulaC22H45N3O4
Molecular Weight415.62 g/mol
Exact Mass415.34
IUPAC Nameethane;(E)-4-[(2-formamidoacetyl)-methylamino]-2-methylbut-2-enoic acid;propane;1-propan-2-ylpiperidine
SMILESC/C(=C\CN(C)C(=O)CNC=O)C(=O)O.CC.CC(C)N1CCCCC1.CCC
InChIInChI=1S/C9H14N2O4.C8H17N.C3H8.C2H6/c1-7(9(14)15)3-4-11(2)8(13)5-10-6-12;1-8(2)9-6-4-3-5-7-9;1-3-2;1-2/h3,6H,4-5H2,1-2H3,(H,10,12)(H,14,15);8H,3-7H2,1-2H3;3H2,1-2H3;1-2H3/b7-3+;;;
InChIKeyKSUISZKTWGITRU-XAEFZVGHSA-N
XLogP3.54
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.62
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;(E)-4-[(2-formamidoacetyl)-methylamino]-2-methylbut-2-enoic acid;propane;1-propan-2-ylpiperidine?
The IUPAC name of ethane;(E)-4-[(2-formamidoacetyl)-methylamino]-2-methylbut-2-enoic acid;propane;1-propan-2-ylpiperidine (CID 159230166) is ethane;(E)-4-[(2-formamidoacetyl)-methylamino]-2-methylbut-2-enoic acid;propane;1-propan-2-ylpiperidine.
What is the SMILES notation for ethane;(E)-4-[(2-formamidoacetyl)-methylamino]-2-methylbut-2-enoic acid;propane;1-propan-2-ylpiperidine?
The canonical SMILES for ethane;(E)-4-[(2-formamidoacetyl)-methylamino]-2-methylbut-2-enoic acid;propane;1-propan-2-ylpiperidine is C/C(=C\CN(C)C(=O)CNC=O)C(=O)O.CC.CC(C)N1CCCCC1.CCC.
What is the InChIKey of ethane;(E)-4-[(2-formamidoacetyl)-methylamino]-2-methylbut-2-enoic acid;propane;1-propan-2-ylpiperidine?
The InChIKey is KSUISZKTWGITRU-XAEFZVGHSA-N. The full InChI is InChI=1S/C9H14N2O4.C8H17N.C3H8.C2H6/c1-7(9(14)15)3-4-11(2)8(13)5-10-6-12;1-8(2)9-6-4-3-5-7-9;1-3-2;1-2/h3,6H,4-5H2,1-2H3,(H,10,12)(H,14,15);8H,3-7H2,1-2H3;3H2,1-2H3;1-2H3/b7-3+;;;.
What are the key properties of ethane;(E)-4-[(2-formamidoacetyl)-methylamino]-2-methylbut-2-enoic acid;propane;1-propan-2-ylpiperidine?
ethane;(E)-4-[(2-formamidoacetyl)-methylamino]-2-methylbut-2-enoic acid;propane;1-propan-2-ylpiperidine has a molecular weight of 415.62 g/mol, XLogP of 3.54, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(E)-4-[(2-formamidoacetyl)-methylamino]-2-methylbut-2-enoic acid;propane;1-propan-2-ylpiperidine is sourced from PubChem (CID 159230166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).