(2S,3S)-2-amino-N-(4-fluoro-2-nitrophenyl)-3-methylpentanamide

C12H16FN3O3 — CID 61179992

IUPAC(2S,3S)-2-amino-N-(4-fluoro-2-nitrophenyl)-3-methylpentanamide
SMILESCC[C@H](C)[C@H](N)C(=O)Nc1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H16FN3O3/c1-3-7(2)11(14)12(17)15-9-5-4-8(13)6-10(9)16(18)19/h4-7,11H,3,14H2,1-2H3,(H,15,17)/t7-,11-/m0/s1
InChIKeyJNAHCCSEEPCHNV-CPCISQLKSA-N
MW269.28 g/mol
LogP2.05
Rot. Bonds5

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

(2S,3S)-2-amino-N-(4-fluoro-2-nitrophenyl)-3-methylpentanamide (PubChem CID 61179992) has the molecular formula C12H16FN3O3 and a molecular weight of 269.28 g/mol. Its IUPAC name is (2S,3S)-2-amino-N-(4-fluoro-2-nitrophenyl)-3-methylpentanamide.

Molecular Properties

Compound Name(2S,3S)-2-amino-N-(4-fluoro-2-nitrophenyl)-3-methylpentanamide
PubChem CID61179992
Molecular FormulaC12H16FN3O3
Molecular Weight269.28 g/mol
Exact Mass269.12
IUPAC Name(2S,3S)-2-amino-N-(4-fluoro-2-nitrophenyl)-3-methylpentanamide
SMILESCC[C@H](C)[C@H](N)C(=O)Nc1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H16FN3O3/c1-3-7(2)11(14)12(17)15-9-5-4-8(13)6-10(9)16(18)19/h4-7,11H,3,14H2,1-2H3,(H,15,17)/t7-,11-/m0/s1
InChIKeyJNAHCCSEEPCHNV-CPCISQLKSA-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-(4-fluoro-2-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-(4-fluoro-2-nitrophenyl)-3-methylbutanamide
CID 61179807
(2S,3S)-2-amino-N-(4-hydroxy-2-nitrophenyl)-3-methylpentanamide
CID 61155628
2-amino-N-(4-bromo-2-nitrophenyl)-3-methylpentanamide
CID 43711584
(2S)-2-amino-N-(4-fluoro-2-nitrophenyl)hexanamide
CID 107143998
(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,3S)-2-amino-N-(2-hydroxy-4-nitrophenyl)-3-methylpentanamide
CID 107744120
(2S,3S)-2-amino-N-(2-fluoro-6-nitrophenyl)-3-methylpentanamide
CID 81309749
(2S)-2-amino-N-(2-cyano-4-nitrophenyl)-3-methylpentanamide
CID 61174424
(2S)-2-amino-N-(2-fluoro-6-nitrophenyl)-3-methylpentanamide
CID 81310807

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-amino-N-(4-fluoro-2-nitrophenyl)-3-methylpentanamide?
The IUPAC name of (2S,3S)-2-amino-N-(4-fluoro-2-nitrophenyl)-3-methylpentanamide (CID 61179992) is (2S,3S)-2-amino-N-(4-fluoro-2-nitrophenyl)-3-methylpentanamide.
What is the SMILES notation for (2S,3S)-2-amino-N-(4-fluoro-2-nitrophenyl)-3-methylpentanamide?
The canonical SMILES for (2S,3S)-2-amino-N-(4-fluoro-2-nitrophenyl)-3-methylpentanamide is CC[C@H](C)[C@H](N)C(=O)Nc1ccc(F)cc1[N+](=O)[O-].
What is the InChIKey of (2S,3S)-2-amino-N-(4-fluoro-2-nitrophenyl)-3-methylpentanamide?
The InChIKey is JNAHCCSEEPCHNV-CPCISQLKSA-N. The full InChI is InChI=1S/C12H16FN3O3/c1-3-7(2)11(14)12(17)15-9-5-4-8(13)6-10(9)16(18)19/h4-7,11H,3,14H2,1-2H3,(H,15,17)/t7-,11-/m0/s1.
What are the key properties of (2S,3S)-2-amino-N-(4-fluoro-2-nitrophenyl)-3-methylpentanamide?
(2S,3S)-2-amino-N-(4-fluoro-2-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-(4-fluoro-2-nitrophenyl)-3-methylpentanamide is sourced from PubChem (CID 61179992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).