(2S)-2-acetamido-N-[(4-fluorophenyl)methyl]-3-methylbutanamide

C14H19FN2O2 — CID 7478812

IUPAC(2S)-2-acetamido-N-[(4-fluorophenyl)methyl]-3-methylbutanamide
SMILESCC(=O)N[C@H](C(=O)NCc1ccc(F)cc1)C(C)C
InChIInChI=1S/C14H19FN2O2/c1-9(2)13(17-10(3)18)14(19)16-8-11-4-6-12(15)7-5-11/h4-7,9,13H,8H2,1-3H3,(H,16,19)(H,17,18)/t13-/m0/s1
InChIKeyXHFPCGCVKFGDLM-ZDUSSCGKSA-N
MW266.32 g/mol
LogP1.60
Rot. Bonds5

About (2S)-2-acetamido-N-[(4-fluorophenyl)methyl]-3-methylbutanamide

(2S)-2-acetamido-N-[(4-fluorophenyl)methyl]-3-methylbutanamide (PubChem CID 7478812) has the molecular formula C14H19FN2O2 and a molecular weight of 266.32 g/mol. Its IUPAC name is (2S)-2-acetamido-N-[(4-fluorophenyl)methyl]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-acetamido-N-[(4-fluorophenyl)methyl]-3-methylbutanamide
PubChem CID7478812
Molecular FormulaC14H19FN2O2
Molecular Weight266.32 g/mol
Exact Mass266.14
IUPAC Name(2S)-2-acetamido-N-[(4-fluorophenyl)methyl]-3-methylbutanamide
SMILESCC(=O)N[C@H](C(=O)NCc1ccc(F)cc1)C(C)C
InChIInChI=1S/C14H19FN2O2/c1-9(2)13(17-10(3)18)14(19)16-8-11-4-6-12(15)7-5-11/h4-7,9,13H,8H2,1-3H3,(H,16,19)(H,17,18)/t13-/m0/s1
InChIKeyXHFPCGCVKFGDLM-ZDUSSCGKSA-N
XLogP1.60
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(carbamoylamino)-N-[(4-fluorophenyl)methyl]-3-methylbutanamide
CID 3934919
N-[(2R)-1-[2-[(4-fluorophenyl)methylcarbamothioyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]acetamide
CID 8942492
methyl 4-[[[(2S)-2-acetamido-3-methylbutanoyl]amino]methyl]benzoate
CID 9112842
tert-butyl N-[(2R)-1-[(4-fluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 54757476
N-[1-[(4-fluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 3911653
4-fluoro-N-[3-methyl-1-oxo-1-[[4-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide
CID 18276547
2-bromo-N-[(4-fluorophenyl)methyl]-3-methylbutanamide
CID 24695966
4-ethoxy-N-[(2S)-1-[(4-fluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 2668522
(2R)-N-[(4-fluorophenyl)methyl]-2-methylbutanamide
CID 94606450
N-[(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl]-2,2-dimethylpropanamide
CID 25474927
2-acetamido-3-methyl-N-[(2-methylphenyl)methyl]butanamide
CID 17395399
[(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 8564224

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-N-[(4-fluorophenyl)methyl]-3-methylbutanamide?
The IUPAC name of (2S)-2-acetamido-N-[(4-fluorophenyl)methyl]-3-methylbutanamide (CID 7478812) is (2S)-2-acetamido-N-[(4-fluorophenyl)methyl]-3-methylbutanamide.
What is the SMILES notation for (2S)-2-acetamido-N-[(4-fluorophenyl)methyl]-3-methylbutanamide?
The canonical SMILES for (2S)-2-acetamido-N-[(4-fluorophenyl)methyl]-3-methylbutanamide is CC(=O)N[C@H](C(=O)NCc1ccc(F)cc1)C(C)C.
What is the InChIKey of (2S)-2-acetamido-N-[(4-fluorophenyl)methyl]-3-methylbutanamide?
The InChIKey is XHFPCGCVKFGDLM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H19FN2O2/c1-9(2)13(17-10(3)18)14(19)16-8-11-4-6-12(15)7-5-11/h4-7,9,13H,8H2,1-3H3,(H,16,19)(H,17,18)/t13-/m0/s1.
What are the key properties of (2S)-2-acetamido-N-[(4-fluorophenyl)methyl]-3-methylbutanamide?
(2S)-2-acetamido-N-[(4-fluorophenyl)methyl]-3-methylbutanamide has a molecular weight of 266.32 g/mol, XLogP of 1.60, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-N-[(4-fluorophenyl)methyl]-3-methylbutanamide is sourced from PubChem (CID 7478812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).