(2S)-2-amino-N-(3-fluoro-5-nitrophenyl)-4-methylpentanamide

C12H16FN3O3 — CID 107335024

IUPAC(2S)-2-amino-N-(3-fluoro-5-nitrophenyl)-4-methylpentanamide
SMILESCC(C)C[C@H](N)C(=O)Nc1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H16FN3O3/c1-7(2)3-11(14)12(17)15-9-4-8(13)5-10(6-9)16(18)19/h4-7,11H,3,14H2,1-2H3,(H,15,17)/t11-/m0/s1
InChIKeyDYEHONOMKNOQJB-NSHDSACASA-N
MW269.28 g/mol
LogP2.05
Rot. Bonds5

About (2S)-2-amino-N-(3-fluoro-5-nitrophenyl)-4-methylpentanamide

(2S)-2-amino-N-(3-fluoro-5-nitrophenyl)-4-methylpentanamide (PubChem CID 107335024) has the molecular formula C12H16FN3O3 and a molecular weight of 269.28 g/mol. Its IUPAC name is (2S)-2-amino-N-(3-fluoro-5-nitrophenyl)-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-(3-fluoro-5-nitrophenyl)-4-methylpentanamide
PubChem CID107335024
Molecular FormulaC12H16FN3O3
Molecular Weight269.28 g/mol
Exact Mass269.12
IUPAC Name(2S)-2-amino-N-(3-fluoro-5-nitrophenyl)-4-methylpentanamide
SMILESCC(C)C[C@H](N)C(=O)Nc1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H16FN3O3/c1-7(2)3-11(14)12(17)15-9-4-8(13)5-10(6-9)16(18)19/h4-7,11H,3,14H2,1-2H3,(H,15,17)/t11-/m0/s1
InChIKeyDYEHONOMKNOQJB-NSHDSACASA-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'}

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Related Compounds

N-(3-fluoro-5-nitrophenyl)-2-methylpropanamide
CID 107335340
(2R)-2-amino-4-methyl-N-(4-nitrophenyl)pentanamide
CID 7269396
N-(2,6-dimethylheptan-4-yl)-3-fluoro-5-nitroaniline
CID 107334601
3-fluoro-N-(4-methylpentan-2-yl)-5-nitroaniline
CID 60877643
N-(3-fluoro-5-nitrophenyl)propanamide
CID 107335364
(2R)-2-amino-4-methyl-N-(2,4,6-trifluorophenyl)pentanamide
CID 104903642
(2S)-2-amino-4-methyl-N-(2-methyl-4-nitrophenyl)pentanamide
CID 61178947
2-cyano-N-(3-fluoro-5-nitrophenyl)pentanamide
CID 107335262
methyl 2-(3-fluoro-5-nitroanilino)propanoate
CID 60875357
4-amino-N-(3-fluoro-5-nitrophenyl)-3-methoxybutanamide
CID 107334980
4-[(3-fluoro-5-nitrophenyl)carbamoylamino]pentanoic acid
CID 107335440
2-amino-N-(2,6-dichloro-4-fluorophenyl)-4-methylpentanamide
CID 83079399

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-(3-fluoro-5-nitrophenyl)-4-methylpentanamide?
The IUPAC name of (2S)-2-amino-N-(3-fluoro-5-nitrophenyl)-4-methylpentanamide (CID 107335024) is (2S)-2-amino-N-(3-fluoro-5-nitrophenyl)-4-methylpentanamide.
What is the SMILES notation for (2S)-2-amino-N-(3-fluoro-5-nitrophenyl)-4-methylpentanamide?
The canonical SMILES for (2S)-2-amino-N-(3-fluoro-5-nitrophenyl)-4-methylpentanamide is CC(C)C[C@H](N)C(=O)Nc1cc(F)cc([N+](=O)[O-])c1.
What is the InChIKey of (2S)-2-amino-N-(3-fluoro-5-nitrophenyl)-4-methylpentanamide?
The InChIKey is DYEHONOMKNOQJB-NSHDSACASA-N. The full InChI is InChI=1S/C12H16FN3O3/c1-7(2)3-11(14)12(17)15-9-4-8(13)5-10(6-9)16(18)19/h4-7,11H,3,14H2,1-2H3,(H,15,17)/t11-/m0/s1.
What are the key properties of (2S)-2-amino-N-(3-fluoro-5-nitrophenyl)-4-methylpentanamide?
(2S)-2-amino-N-(3-fluoro-5-nitrophenyl)-4-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)-2-amino-N-(3-fluoro-5-nitrophenyl)-4-methylpentanamide is sourced from PubChem (CID 107335024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).