(E,4S)-N-ethyl-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enamide

C14H25N3O3 — CID 89273249

IUPAC(E,4S)-N-ethyl-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enamide
SMILESCCNC(=O)/C(C)=C/[C@H](C(C)C)N(C)C(=O)CNC=O
InChIInChI=1S/C14H25N3O3/c1-6-16-14(20)11(4)7-12(10(2)3)17(5)13(19)8-15-9-18/h7,9-10,12H,6,8H2,1-5H3,(H,15,18)(H,16,20)/b11-7+/t12-/m1/s1
InChIKeyNTQWWQHDEVIJQD-YTRUQHMWSA-N
MW283.37 g/mol
LogP0.30
Rot. Bonds8

About (E,4S)-N-ethyl-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enamide

(E,4S)-N-ethyl-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enamide (PubChem CID 89273249) has the molecular formula C14H25N3O3 and a molecular weight of 283.37 g/mol. Its IUPAC name is (E,4S)-N-ethyl-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enamide.

Molecular Properties

Compound Name(E,4S)-N-ethyl-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enamide
PubChem CID89273249
Molecular FormulaC14H25N3O3
Molecular Weight283.37 g/mol
Exact Mass283.19
IUPAC Name(E,4S)-N-ethyl-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enamide
SMILESCCNC(=O)/C(C)=C/[C@H](C(C)C)N(C)C(=O)CNC=O
InChIInChI=1S/C14H25N3O3/c1-6-16-14(20)11(4)7-12(10(2)3)17(5)13(19)8-15-9-18/h7,9-10,12H,6,8H2,1-5H3,(H,15,18)(H,16,20)/b11-7+/t12-/m1/s1
InChIKeyNTQWWQHDEVIJQD-YTRUQHMWSA-N
XLogP0.30
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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,4S)-N-ethyl-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enamide?
The IUPAC name of (E,4S)-N-ethyl-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enamide (CID 89273249) is (E,4S)-N-ethyl-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enamide.
What is the SMILES notation for (E,4S)-N-ethyl-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enamide?
The canonical SMILES for (E,4S)-N-ethyl-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enamide is CCNC(=O)/C(C)=C/[C@H](C(C)C)N(C)C(=O)CNC=O.
What is the InChIKey of (E,4S)-N-ethyl-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enamide?
The InChIKey is NTQWWQHDEVIJQD-YTRUQHMWSA-N. The full InChI is InChI=1S/C14H25N3O3/c1-6-16-14(20)11(4)7-12(10(2)3)17(5)13(19)8-15-9-18/h7,9-10,12H,6,8H2,1-5H3,(H,15,18)(H,16,20)/b11-7+/t12-/m1/s1.
What are the key properties of (E,4S)-N-ethyl-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enamide?
(E,4S)-N-ethyl-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enamide has a molecular weight of 283.37 g/mol, XLogP of 0.30, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4S)-N-ethyl-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enamide is sourced from PubChem (CID 89273249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).