(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethyl-N-propan-2-ylhex-2-enamide

C15H27N3O3 — CID 89273343

IUPAC(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethyl-N-propan-2-ylhex-2-enamide
SMILESC/C(=C\[C@H](C(C)C)N(C)C(=O)CNC=O)C(=O)NC(C)C
InChIInChI=1S/C15H27N3O3/c1-10(2)13(18(6)14(20)8-16-9-19)7-12(5)15(21)17-11(3)4/h7,9-11,13H,8H2,1-6H3,(H,16,19)(H,17,21)/b12-7+/t13-/m1/s1
InChIKeyUYKSUHOUHIQBGO-BWODNOAJSA-N
MW297.40 g/mol
LogP0.69
Rot. Bonds8

About (E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethyl-N-propan-2-ylhex-2-enamide

(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethyl-N-propan-2-ylhex-2-enamide (PubChem CID 89273343) has the molecular formula C15H27N3O3 and a molecular weight of 297.40 g/mol. Its IUPAC name is (E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethyl-N-propan-2-ylhex-2-enamide.

Molecular Properties

Compound Name(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethyl-N-propan-2-ylhex-2-enamide
PubChem CID89273343
Molecular FormulaC15H27N3O3
Molecular Weight297.40 g/mol
Exact Mass297.21
IUPAC Name(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethyl-N-propan-2-ylhex-2-enamide
SMILESC/C(=C\[C@H](C(C)C)N(C)C(=O)CNC=O)C(=O)NC(C)C
InChIInChI=1S/C15H27N3O3/c1-10(2)13(18(6)14(20)8-16-9-19)7-12(5)15(21)17-11(3)4/h7,9-11,13H,8H2,1-6H3,(H,16,19)(H,17,21)/b12-7+/t13-/m1/s1
InChIKeyUYKSUHOUHIQBGO-BWODNOAJSA-N
XLogP0.69
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 50.69
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)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethyl-N-propan-2-ylhex-2-enamide?
The IUPAC name of (E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethyl-N-propan-2-ylhex-2-enamide (CID 89273343) is (E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethyl-N-propan-2-ylhex-2-enamide.
What is the SMILES notation for (E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethyl-N-propan-2-ylhex-2-enamide?
The canonical SMILES for (E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethyl-N-propan-2-ylhex-2-enamide is C/C(=C\[C@H](C(C)C)N(C)C(=O)CNC=O)C(=O)NC(C)C.
What is the InChIKey of (E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethyl-N-propan-2-ylhex-2-enamide?
The InChIKey is UYKSUHOUHIQBGO-BWODNOAJSA-N. The full InChI is InChI=1S/C15H27N3O3/c1-10(2)13(18(6)14(20)8-16-9-19)7-12(5)15(21)17-11(3)4/h7,9-11,13H,8H2,1-6H3,(H,16,19)(H,17,21)/b12-7+/t13-/m1/s1.
What are the key properties of (E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethyl-N-propan-2-ylhex-2-enamide?
(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethyl-N-propan-2-ylhex-2-enamide has a molecular weight of 297.40 g/mol, XLogP of 0.69, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethyl-N-propan-2-ylhex-2-enamide is sourced from PubChem (CID 89273343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).