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

C24H49N3O4 — CID 160773018

IUPAC(E)-4-[ethyl-(2-formamidoacetyl)amino]-2-methylbut-2-enoic acid;propane;1-propan-2-ylpiperidine
SMILESCC(C)N1CCCCC1.CCC.CCC.CCN(C/C=C(\C)C(=O)O)C(=O)CNC=O
InChIInChI=1S/C10H16N2O4.C8H17N.2C3H8/c1-3-12(9(14)6-11-7-13)5-4-8(2)10(15)16;1-8(2)9-6-4-3-5-7-9;2*1-3-2/h4,7H,3,5-6H2,1-2H3,(H,11,13)(H,15,16);8H,3-7H2,1-2H3;2*3H2,1-2H3/b8-4+;;;
InChIKeyRZOKVXVCJLALNF-SJKHGNCSSA-N
MW443.67 g/mol
LogP4.33
Rot. Bonds8

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

(E)-4-[ethyl-(2-formamidoacetyl)amino]-2-methylbut-2-enoic acid;propane;1-propan-2-ylpiperidine (PubChem CID 160773018) has the molecular formula C24H49N3O4 and a molecular weight of 443.67 g/mol. Its IUPAC name is (E)-4-[ethyl-(2-formamidoacetyl)amino]-2-methylbut-2-enoic acid;propane;1-propan-2-ylpiperidine.

Molecular Properties

Compound Name(E)-4-[ethyl-(2-formamidoacetyl)amino]-2-methylbut-2-enoic acid;propane;1-propan-2-ylpiperidine
PubChem CID160773018
Molecular FormulaC24H49N3O4
Molecular Weight443.67 g/mol
Exact Mass443.37
IUPAC Name(E)-4-[ethyl-(2-formamidoacetyl)amino]-2-methylbut-2-enoic acid;propane;1-propan-2-ylpiperidine
SMILESCC(C)N1CCCCC1.CCC.CCC.CCN(C/C=C(\C)C(=O)O)C(=O)CNC=O
InChIInChI=1S/C10H16N2O4.C8H17N.2C3H8/c1-3-12(9(14)6-11-7-13)5-4-8(2)10(15)16;1-8(2)9-6-4-3-5-7-9;2*1-3-2/h4,7H,3,5-6H2,1-2H3,(H,11,13)(H,15,16);8H,3-7H2,1-2H3;2*3H2,1-2H3/b8-4+;;;
InChIKeyRZOKVXVCJLALNF-SJKHGNCSSA-N
XLogP4.33
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.67
LogP ≤ 54.33
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 (E)-4-[ethyl-(2-formamidoacetyl)amino]-2-methylbut-2-enoic acid;propane;1-propan-2-ylpiperidine?
The IUPAC name of (E)-4-[ethyl-(2-formamidoacetyl)amino]-2-methylbut-2-enoic acid;propane;1-propan-2-ylpiperidine (CID 160773018) is (E)-4-[ethyl-(2-formamidoacetyl)amino]-2-methylbut-2-enoic acid;propane;1-propan-2-ylpiperidine.
What is the SMILES notation for (E)-4-[ethyl-(2-formamidoacetyl)amino]-2-methylbut-2-enoic acid;propane;1-propan-2-ylpiperidine?
The canonical SMILES for (E)-4-[ethyl-(2-formamidoacetyl)amino]-2-methylbut-2-enoic acid;propane;1-propan-2-ylpiperidine is CC(C)N1CCCCC1.CCC.CCC.CCN(C/C=C(\C)C(=O)O)C(=O)CNC=O.
What is the InChIKey of (E)-4-[ethyl-(2-formamidoacetyl)amino]-2-methylbut-2-enoic acid;propane;1-propan-2-ylpiperidine?
The InChIKey is RZOKVXVCJLALNF-SJKHGNCSSA-N. The full InChI is InChI=1S/C10H16N2O4.C8H17N.2C3H8/c1-3-12(9(14)6-11-7-13)5-4-8(2)10(15)16;1-8(2)9-6-4-3-5-7-9;2*1-3-2/h4,7H,3,5-6H2,1-2H3,(H,11,13)(H,15,16);8H,3-7H2,1-2H3;2*3H2,1-2H3/b8-4+;;;.
What are the key properties of (E)-4-[ethyl-(2-formamidoacetyl)amino]-2-methylbut-2-enoic acid;propane;1-propan-2-ylpiperidine?
(E)-4-[ethyl-(2-formamidoacetyl)amino]-2-methylbut-2-enoic acid;propane;1-propan-2-ylpiperidine has a molecular weight of 443.67 g/mol, XLogP of 4.33, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[ethyl-(2-formamidoacetyl)amino]-2-methylbut-2-enoic acid;propane;1-propan-2-ylpiperidine is sourced from PubChem (CID 160773018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).