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

C14H24FN3O3 — CID 123289436

IUPAC(4S)-N-(2-fluoroethyl)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enamide
SMILESCC(=C[C@H](C(C)C)N(C)C(=O)CNC=O)C(=O)NCCF
InChIInChI=1S/C14H24FN3O3/c1-10(2)12(18(4)13(20)8-16-9-19)7-11(3)14(21)17-6-5-15/h7,9-10,12H,5-6,8H2,1-4H3,(H,16,19)(H,17,21)/t12-/m1/s1
InChIKeyLDOGFNJULFGYNL-GFCCVEGCSA-N
MW301.36 g/mol
LogP0.25
Rot. Bonds9

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

(4S)-N-(2-fluoroethyl)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enamide (PubChem CID 123289436) has the molecular formula C14H24FN3O3 and a molecular weight of 301.36 g/mol. Its IUPAC name is (4S)-N-(2-fluoroethyl)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enamide.

Molecular Properties

Compound Name(4S)-N-(2-fluoroethyl)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enamide
PubChem CID123289436
Molecular FormulaC14H24FN3O3
Molecular Weight301.36 g/mol
Exact Mass301.18
IUPAC Name(4S)-N-(2-fluoroethyl)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enamide
SMILESCC(=C[C@H](C(C)C)N(C)C(=O)CNC=O)C(=O)NCCF
InChIInChI=1S/C14H24FN3O3/c1-10(2)12(18(4)13(20)8-16-9-19)7-11(3)14(21)17-6-5-15/h7,9-10,12H,5-6,8H2,1-4H3,(H,16,19)(H,17,21)/t12-/m1/s1
InChIKeyLDOGFNJULFGYNL-GFCCVEGCSA-N
XLogP0.25
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.36
LogP ≤ 50.25
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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Related Compounds

(E,4S)-N-(2-fluoroethyl)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enamide
CID 89273339
(3E,5S,8S,9E)-8-amino-5-propan-2-yl-1,6-diazacyclododeca-3,9-diene-2,7-dione
CID 46900798
(2Z,4E)-7-methyl-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]octa-2,4-dienamide
CID 58709447
8-Amino-5-propan-2-yl-1,6-diazacyclododeca-3,9-diene-2,7-dione
CID 75247392
N-[(E)-2,5-dimethyl-6-oxohept-4-en-3-yl]-2-formamido-N,3,3-trimethylbutanamide
CID 88892478
N-[(3S)-2,5-dimethylhex-4-en-3-yl]-2-formamido-N-methylacetamide
CID 89273131
N-[(E,3S)-2,5-dimethyl-6-oxo-6-pyrrolidin-1-ylhex-4-en-3-yl]-2-formamido-N-methylacetamide
CID 89273202
N-[(E,3S)-6-(azetidin-1-yl)-2,5-dimethyl-6-oxohex-4-en-3-yl]-2-formamido-N-methylacetamide
CID 89273245
(E,4S)-N,N-diethyl-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enamide
CID 89273248
(E,4S)-N-ethyl-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enamide
CID 89273249
(E,4S)-4-[(2-formamidoacetyl)-methylamino]-N-hexyl-2,5-dimethylhex-2-enamide
CID 89273251
N-[(E,3S)-6-(2,2-dimethylhydrazinyl)-2,5-dimethyl-6-oxohex-4-en-3-yl]-2-formamido-N-methylacetamide
CID 89273252

Frequently Asked Questions

What is the IUPAC name of (4S)-N-(2-fluoroethyl)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enamide?
The IUPAC name of (4S)-N-(2-fluoroethyl)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enamide (CID 123289436) is (4S)-N-(2-fluoroethyl)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enamide.
What is the SMILES notation for (4S)-N-(2-fluoroethyl)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enamide?
The canonical SMILES for (4S)-N-(2-fluoroethyl)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enamide is CC(=C[C@H](C(C)C)N(C)C(=O)CNC=O)C(=O)NCCF.
What is the InChIKey of (4S)-N-(2-fluoroethyl)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enamide?
The InChIKey is LDOGFNJULFGYNL-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H24FN3O3/c1-10(2)12(18(4)13(20)8-16-9-19)7-11(3)14(21)17-6-5-15/h7,9-10,12H,5-6,8H2,1-4H3,(H,16,19)(H,17,21)/t12-/m1/s1.
What are the key properties of (4S)-N-(2-fluoroethyl)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enamide?
(4S)-N-(2-fluoroethyl)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enamide has a molecular weight of 301.36 g/mol, XLogP of 0.25, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-(2-fluoroethyl)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enamide is sourced from PubChem (CID 123289436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).