(2S)-2-amino-3,3-dimethyl-N-(3-nitrophenyl)butanamide;hydrochloride

C12H18ClN3O3 — CID 119670754

IUPAC(2S)-2-amino-3,3-dimethyl-N-(3-nitrophenyl)butanamide;hydrochloride
SMILESCC(C)(C)[C@H](N)C(=O)Nc1cccc([N+](=O)[O-])c1.Cl
InChIInChI=1S/C12H17N3O3.ClH/c1-12(2,3)10(13)11(16)14-8-5-4-6-9(7-8)15(17)18;/h4-7,10H,13H2,1-3H3,(H,14,16);1H/t10-;/m1./s1
InChIKeyRASMDLQXLPUQJP-HNCPQSOCSA-N
MW287.75 g/mol
LogP2.33
Rot. Bonds3

About (2S)-2-amino-3,3-dimethyl-N-(3-nitrophenyl)butanamide;hydrochloride

(2S)-2-amino-3,3-dimethyl-N-(3-nitrophenyl)butanamide;hydrochloride (PubChem CID 119670754) has the molecular formula C12H18ClN3O3 and a molecular weight of 287.75 g/mol. Its IUPAC name is (2S)-2-amino-3,3-dimethyl-N-(3-nitrophenyl)butanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-3,3-dimethyl-N-(3-nitrophenyl)butanamide;hydrochloride
PubChem CID119670754
Molecular FormulaC12H18ClN3O3
Molecular Weight287.75 g/mol
Exact Mass287.10
IUPAC Name(2S)-2-amino-3,3-dimethyl-N-(3-nitrophenyl)butanamide;hydrochloride
SMILESCC(C)(C)[C@H](N)C(=O)Nc1cccc([N+](=O)[O-])c1.Cl
InChIInChI=1S/C12H17N3O3.ClH/c1-12(2,3)10(13)11(16)14-8-5-4-6-9(7-8)15(17)18;/h4-7,10H,13H2,1-3H3,(H,14,16);1H/t10-;/m1./s1
InChIKeyRASMDLQXLPUQJP-HNCPQSOCSA-N
XLogP2.33
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.75
LogP ≤ 52.33
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

(2R)-2-amino-3,3-dimethyl-N-(4-nitrophenyl)butanamide
CID 103928418
N-(3-acetamidophenyl)-2-amino-3,3-dimethylbutanamide
CID 76891982
2-amino-N-(3-nitrophenyl)pentanamide
CID 113223757
(2S)-2-amino-3-methyl-N-(3-nitrophenyl)pentanamide
CID 61172453
3-amino-N-(3-nitrophenyl)butanamide;hydrochloride
CID 119670764
(2R)-2-amino-N-(2-hydroxy-4-nitrophenyl)-3,3-dimethylbutanamide
CID 107744218
(2S)-2-amino-3,3-dimethyl-N-(3-methylsulfanylphenyl)butanamide;hydrochloride
CID 119671133
(2S)-2-amino-N-(2-fluoro-5-nitrophenyl)-3,3-dimethylbutanamide
CID 61155225
2-amino-N-(3-chloro-4-nitrophenyl)-3,3-dimethylbutanamide
CID 112555883
ethane;N-(3-nitrophenyl)acetamide
CID 90876834
(2S)-2-amino-3,3-dimethyl-N-(3-methylsulfinylphenyl)butanamide;hydrochloride
CID 119743912
(2R)-2-amino-N-(4-ethyl-3-nitrophenyl)-3,3-dimethylbutanamide
CID 103928945

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3,3-dimethyl-N-(3-nitrophenyl)butanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-3,3-dimethyl-N-(3-nitrophenyl)butanamide;hydrochloride (CID 119670754) is (2S)-2-amino-3,3-dimethyl-N-(3-nitrophenyl)butanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-3,3-dimethyl-N-(3-nitrophenyl)butanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-3,3-dimethyl-N-(3-nitrophenyl)butanamide;hydrochloride is CC(C)(C)[C@H](N)C(=O)Nc1cccc([N+](=O)[O-])c1.Cl.
What is the InChIKey of (2S)-2-amino-3,3-dimethyl-N-(3-nitrophenyl)butanamide;hydrochloride?
The InChIKey is RASMDLQXLPUQJP-HNCPQSOCSA-N. The full InChI is InChI=1S/C12H17N3O3.ClH/c1-12(2,3)10(13)11(16)14-8-5-4-6-9(7-8)15(17)18;/h4-7,10H,13H2,1-3H3,(H,14,16);1H/t10-;/m1./s1.
What are the key properties of (2S)-2-amino-3,3-dimethyl-N-(3-nitrophenyl)butanamide;hydrochloride?
(2S)-2-amino-3,3-dimethyl-N-(3-nitrophenyl)butanamide;hydrochloride has a molecular weight of 287.75 g/mol, XLogP of 2.33, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3,3-dimethyl-N-(3-nitrophenyl)butanamide;hydrochloride is sourced from PubChem (CID 119670754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).