(2S,3S)-2-amino-N-(2-fluoro-6-nitrophenyl)-3-methylpentanamide

C12H16FN3O3 — CID 81309749

IUPAC(2S,3S)-2-amino-N-(2-fluoro-6-nitrophenyl)-3-methylpentanamide
SMILESCC[C@H](C)[C@H](N)C(=O)Nc1c(F)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H16FN3O3/c1-3-7(2)10(14)12(17)15-11-8(13)5-4-6-9(11)16(18)19/h4-7,10H,3,14H2,1-2H3,(H,15,17)/t7-,10-/m0/s1
InChIKeyZGSNQOUFSLXBCQ-XVKPBYJWSA-N
MW269.28 g/mol
LogP2.05
Rot. Bonds5

About (2S,3S)-2-amino-N-(2-fluoro-6-nitrophenyl)-3-methylpentanamide

(2S,3S)-2-amino-N-(2-fluoro-6-nitrophenyl)-3-methylpentanamide (PubChem CID 81309749) has the molecular formula C12H16FN3O3 and a molecular weight of 269.28 g/mol. Its IUPAC name is (2S,3S)-2-amino-N-(2-fluoro-6-nitrophenyl)-3-methylpentanamide.

Molecular Properties

Compound Name(2S,3S)-2-amino-N-(2-fluoro-6-nitrophenyl)-3-methylpentanamide
PubChem CID81309749
Molecular FormulaC12H16FN3O3
Molecular Weight269.28 g/mol
Exact Mass269.12
IUPAC Name(2S,3S)-2-amino-N-(2-fluoro-6-nitrophenyl)-3-methylpentanamide
SMILESCC[C@H](C)[C@H](N)C(=O)Nc1c(F)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H16FN3O3/c1-3-7(2)10(14)12(17)15-11-8(13)5-4-6-9(11)16(18)19/h4-7,10H,3,14H2,1-2H3,(H,15,17)/t7-,10-/m0/s1
InChIKeyZGSNQOUFSLXBCQ-XVKPBYJWSA-N
XLogP2.05
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.28
LogP ≤ 52.05
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'}

Analyze (2S,3S)-2-amino-N-(2-fluoro-6-nitrophenyl)-3-methylpentanamide with MolForge

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

Launch Full Analysis

Related Compounds

(2S)-2-amino-N-(2-fluoro-6-nitrophenyl)-3-methylpentanamide
CID 81310807
(2S)-2-amino-N-(2-fluoro-6-nitrophenyl)-3-methylbutanamide
CID 81310717
3-amino-N-(2-fluoro-6-nitrophenyl)-2-methylpropanamide
CID 81309744
4-amino-N-(2-fluoro-6-nitrophenyl)-2-methylbutanamide
CID 81310021
(2S)-2-amino-N-(2-fluoro-6-nitrophenyl)hexanamide
CID 107146091
3-amino-N-(2-fluoro-6-nitrophenyl)-2-methoxypropanamide
CID 106113239
(2S,3S)-2-amino-N-(4-fluoro-2-nitrophenyl)-3-methylpentanamide
CID 61179992
4-amino-N-(2-fluoro-6-nitrophenyl)-3-methylbutanamide
CID 81310551
(2S,3S)-2-amino-N-(4-hydroxy-2-nitrophenyl)-3-methylpentanamide
CID 61155628
2-amino-N-(2-fluorophenyl)-3-methylpentanamide
CID 24698442
methyl 3-(2-fluoro-6-nitroanilino)-3-oxopropanoate
CID 170375217
(2S)-2-amino-3-methyl-N-(3-nitrophenyl)pentanamide
CID 61172453

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-amino-N-(2-fluoro-6-nitrophenyl)-3-methylpentanamide?
The IUPAC name of (2S,3S)-2-amino-N-(2-fluoro-6-nitrophenyl)-3-methylpentanamide (CID 81309749) is (2S,3S)-2-amino-N-(2-fluoro-6-nitrophenyl)-3-methylpentanamide.
What is the SMILES notation for (2S,3S)-2-amino-N-(2-fluoro-6-nitrophenyl)-3-methylpentanamide?
The canonical SMILES for (2S,3S)-2-amino-N-(2-fluoro-6-nitrophenyl)-3-methylpentanamide is CC[C@H](C)[C@H](N)C(=O)Nc1c(F)cccc1[N+](=O)[O-].
What is the InChIKey of (2S,3S)-2-amino-N-(2-fluoro-6-nitrophenyl)-3-methylpentanamide?
The InChIKey is ZGSNQOUFSLXBCQ-XVKPBYJWSA-N. The full InChI is InChI=1S/C12H16FN3O3/c1-3-7(2)10(14)12(17)15-11-8(13)5-4-6-9(11)16(18)19/h4-7,10H,3,14H2,1-2H3,(H,15,17)/t7-,10-/m0/s1.
What are the key properties of (2S,3S)-2-amino-N-(2-fluoro-6-nitrophenyl)-3-methylpentanamide?
(2S,3S)-2-amino-N-(2-fluoro-6-nitrophenyl)-3-methylpentanamide has a molecular weight of 269.28 g/mol, XLogP of 2.05, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-amino-N-(2-fluoro-6-nitrophenyl)-3-methylpentanamide is sourced from PubChem (CID 81309749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).