N-[[(2S,4S)-1-(2-amino-2-oxoethyl)-4-fluoropyrrolidin-2-yl]methyl]-N-methyl-2-methylsulfanylbutanamide

C13H24FN3O2S — CID 154753796

IUPACN-[[(2S,4S)-1-(2-amino-2-oxoethyl)-4-fluoropyrrolidin-2-yl]methyl]-N-methyl-2-methylsulfanylbutanamide
SMILESCCC(SC)C(=O)N(C)C[C@@H]1C[C@H](F)CN1CC(N)=O
InChIInChI=1S/C13H24FN3O2S/c1-4-11(20-3)13(19)16(2)7-10-5-9(14)6-17(10)8-12(15)18/h9-11H,4-8H2,1-3H3,(H2,15,18)/t9-,10-,11?/m0/s1
InChIKeyDKBAPVDGFJHCGV-QRHSGQBVSA-N
MW305.42 g/mol
LogP0.48
Rot. Bonds7

About N-[[(2S,4S)-1-(2-amino-2-oxoethyl)-4-fluoropyrrolidin-2-yl]methyl]-N-methyl-2-methylsulfanylbutanamide

N-[[(2S,4S)-1-(2-amino-2-oxoethyl)-4-fluoropyrrolidin-2-yl]methyl]-N-methyl-2-methylsulfanylbutanamide (PubChem CID 154753796) has the molecular formula C13H24FN3O2S and a molecular weight of 305.42 g/mol. Its IUPAC name is N-[[(2S,4S)-1-(2-amino-2-oxoethyl)-4-fluoropyrrolidin-2-yl]methyl]-N-methyl-2-methylsulfanylbutanamide.

Molecular Properties

Compound NameN-[[(2S,4S)-1-(2-amino-2-oxoethyl)-4-fluoropyrrolidin-2-yl]methyl]-N-methyl-2-methylsulfanylbutanamide
PubChem CID154753796
Molecular FormulaC13H24FN3O2S
Molecular Weight305.42 g/mol
Exact Mass305.16
IUPAC NameN-[[(2S,4S)-1-(2-amino-2-oxoethyl)-4-fluoropyrrolidin-2-yl]methyl]-N-methyl-2-methylsulfanylbutanamide
SMILESCCC(SC)C(=O)N(C)C[C@@H]1C[C@H](F)CN1CC(N)=O
InChIInChI=1S/C13H24FN3O2S/c1-4-11(20-3)13(19)16(2)7-10-5-9(14)6-17(10)8-12(15)18/h9-11H,4-8H2,1-3H3,(H2,15,18)/t9-,10-,11?/m0/s1
InChIKeyDKBAPVDGFJHCGV-QRHSGQBVSA-N
XLogP0.48
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[[(2S,4S)-1-(2-amino-2-oxoethyl)-4-fluoropyrrolidin-2-yl]methyl]-N-methyl-2-methylsulfanylbutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[(2S,4S)-1-(2-amino-2-oxoethyl)-4-fluoropyrrolidin-2-yl]methyl]-N-methyl-2-methylsulfanylbutanamide?
The IUPAC name of N-[[(2S,4S)-1-(2-amino-2-oxoethyl)-4-fluoropyrrolidin-2-yl]methyl]-N-methyl-2-methylsulfanylbutanamide (CID 154753796) is N-[[(2S,4S)-1-(2-amino-2-oxoethyl)-4-fluoropyrrolidin-2-yl]methyl]-N-methyl-2-methylsulfanylbutanamide.
What is the SMILES notation for N-[[(2S,4S)-1-(2-amino-2-oxoethyl)-4-fluoropyrrolidin-2-yl]methyl]-N-methyl-2-methylsulfanylbutanamide?
The canonical SMILES for N-[[(2S,4S)-1-(2-amino-2-oxoethyl)-4-fluoropyrrolidin-2-yl]methyl]-N-methyl-2-methylsulfanylbutanamide is CCC(SC)C(=O)N(C)C[C@@H]1C[C@H](F)CN1CC(N)=O.
What is the InChIKey of N-[[(2S,4S)-1-(2-amino-2-oxoethyl)-4-fluoropyrrolidin-2-yl]methyl]-N-methyl-2-methylsulfanylbutanamide?
The InChIKey is DKBAPVDGFJHCGV-QRHSGQBVSA-N. The full InChI is InChI=1S/C13H24FN3O2S/c1-4-11(20-3)13(19)16(2)7-10-5-9(14)6-17(10)8-12(15)18/h9-11H,4-8H2,1-3H3,(H2,15,18)/t9-,10-,11?/m0/s1.
What are the key properties of N-[[(2S,4S)-1-(2-amino-2-oxoethyl)-4-fluoropyrrolidin-2-yl]methyl]-N-methyl-2-methylsulfanylbutanamide?
N-[[(2S,4S)-1-(2-amino-2-oxoethyl)-4-fluoropyrrolidin-2-yl]methyl]-N-methyl-2-methylsulfanylbutanamide has a molecular weight of 305.42 g/mol, XLogP of 0.48, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,4S)-1-(2-amino-2-oxoethyl)-4-fluoropyrrolidin-2-yl]methyl]-N-methyl-2-methylsulfanylbutanamide is sourced from PubChem (CID 154753796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).