(2S)-2-amino-N-(4-fluoro-2-nitrophenyl)-3-methylbutanamide

C11H14FN3O3 — CID 61179807

IUPAC(2S)-2-amino-N-(4-fluoro-2-nitrophenyl)-3-methylbutanamide
SMILESCC(C)[C@H](N)C(=O)Nc1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C11H14FN3O3/c1-6(2)10(13)11(16)14-8-4-3-7(12)5-9(8)15(17)18/h3-6,10H,13H2,1-2H3,(H,14,16)/t10-/m0/s1
InChIKeyZSIRVCFRJJAMER-JTQLQIEISA-N
MW255.25 g/mol
LogP1.66
Rot. Bonds4

About (2S)-2-amino-N-(4-fluoro-2-nitrophenyl)-3-methylbutanamide

(2S)-2-amino-N-(4-fluoro-2-nitrophenyl)-3-methylbutanamide (PubChem CID 61179807) has the molecular formula C11H14FN3O3 and a molecular weight of 255.25 g/mol. Its IUPAC name is (2S)-2-amino-N-(4-fluoro-2-nitrophenyl)-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-(4-fluoro-2-nitrophenyl)-3-methylbutanamide
PubChem CID61179807
Molecular FormulaC11H14FN3O3
Molecular Weight255.25 g/mol
Exact Mass255.10
IUPAC Name(2S)-2-amino-N-(4-fluoro-2-nitrophenyl)-3-methylbutanamide
SMILESCC(C)[C@H](N)C(=O)Nc1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C11H14FN3O3/c1-6(2)10(13)11(16)14-8-4-3-7(12)5-9(8)15(17)18/h3-6,10H,13H2,1-2H3,(H,14,16)/t10-/m0/s1
InChIKeyZSIRVCFRJJAMER-JTQLQIEISA-N
XLogP1.66
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.25
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S,3S)-2-amino-N-(4-fluoro-2-nitrophenyl)-3-methylpentanamide
CID 61179992
(2S)-2-amino-N-(4-fluoro-2-nitrophenyl)-3,3-dimethylbutanamide
CID 61179993
2-amino-N-(4-fluoro-2-nitrophenyl)-3,3-dimethylbutanamide
CID 76887834
N-(4-fluoro-2-nitrophenyl)-2-(methylamino)propanamide
CID 55097088
3-amino-4-(4-fluoro-2-nitroanilino)-4-oxobutanoic acid
CID 64896853
(2S)-2-amino-N-(4-fluoro-2-nitrophenyl)hexanamide
CID 107143998
2-amino-N-(4-ethoxy-2-nitrophenyl)-3-methylbutanamide
CID 60780427
(4-fluoro-2-nitrophenyl)urea
CID 69476086
(2R)-2-amino-N-(2-chloro-4-fluorophenyl)-3-methylbutanamide
CID 29080421
4-amino-N-(4-fluoro-2-nitrophenyl)-3-methylbutanamide
CID 81075417
(2R)-2-amino-N-(4-fluoro-2-methoxyphenyl)-3-methylbutanamide
CID 79013529
(2S)-2-amino-N-(2,5-dimethyl-4-nitrophenyl)-3-methylbutanamide
CID 103145485

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-(4-fluoro-2-nitrophenyl)-3-methylbutanamide?
The IUPAC name of (2S)-2-amino-N-(4-fluoro-2-nitrophenyl)-3-methylbutanamide (CID 61179807) is (2S)-2-amino-N-(4-fluoro-2-nitrophenyl)-3-methylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-(4-fluoro-2-nitrophenyl)-3-methylbutanamide?
The canonical SMILES for (2S)-2-amino-N-(4-fluoro-2-nitrophenyl)-3-methylbutanamide is CC(C)[C@H](N)C(=O)Nc1ccc(F)cc1[N+](=O)[O-].
What is the InChIKey of (2S)-2-amino-N-(4-fluoro-2-nitrophenyl)-3-methylbutanamide?
The InChIKey is ZSIRVCFRJJAMER-JTQLQIEISA-N. The full InChI is InChI=1S/C11H14FN3O3/c1-6(2)10(13)11(16)14-8-4-3-7(12)5-9(8)15(17)18/h3-6,10H,13H2,1-2H3,(H,14,16)/t10-/m0/s1.
What are the key properties of (2S)-2-amino-N-(4-fluoro-2-nitrophenyl)-3-methylbutanamide?
(2S)-2-amino-N-(4-fluoro-2-nitrophenyl)-3-methylbutanamide has a molecular weight of 255.25 g/mol, XLogP of 1.66, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-(4-fluoro-2-nitrophenyl)-3-methylbutanamide is sourced from PubChem (CID 61179807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).