(2R)-2-amino-3,3-dimethyl-N-(4-nitrophenyl)butanamide

C12H17N3O3 — CID 103928418

IUPAC(2R)-2-amino-3,3-dimethyl-N-(4-nitrophenyl)butanamide
SMILESCC(C)(C)[C@@H](N)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H17N3O3/c1-12(2,3)10(13)11(16)14-8-4-6-9(7-5-8)15(17)18/h4-7,10H,13H2,1-3H3,(H,14,16)/t10-/m0/s1
InChIKeyHEZJECDAZJOMNN-JTQLQIEISA-N
MW251.29 g/mol
LogP1.91
Rot. Bonds3

About (2R)-2-amino-3,3-dimethyl-N-(4-nitrophenyl)butanamide

(2R)-2-amino-3,3-dimethyl-N-(4-nitrophenyl)butanamide (PubChem CID 103928418) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is (2R)-2-amino-3,3-dimethyl-N-(4-nitrophenyl)butanamide.

Molecular Properties

Compound Name(2R)-2-amino-3,3-dimethyl-N-(4-nitrophenyl)butanamide
PubChem CID103928418
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name(2R)-2-amino-3,3-dimethyl-N-(4-nitrophenyl)butanamide
SMILESCC(C)(C)[C@@H](N)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H17N3O3/c1-12(2,3)10(13)11(16)14-8-4-6-9(7-5-8)15(17)18/h4-7,10H,13H2,1-3H3,(H,14,16)/t10-/m0/s1
InChIKeyHEZJECDAZJOMNN-JTQLQIEISA-N
XLogP1.91
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 51.91
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)-2-amino-3,3-dimethyl-N-(3-nitrophenyl)butanamide;hydrochloride
CID 119670754
(2R)-2-amino-N-(2-hydroxy-4-nitrophenyl)-3,3-dimethylbutanamide
CID 107744218
2-amino-N-[4-(carbamoylamino)phenyl]-3,3-dimethylbutanamide
CID 76887492
2-amino-N-(3-chloro-4-nitrophenyl)-3,3-dimethylbutanamide
CID 112555883
(2S)-2-amino-N-(2-fluoro-5-nitrophenyl)-3,3-dimethylbutanamide
CID 61155225
(2S)-2-amino-N-(4-bromophenyl)-3,3-dimethylbutanamide
CID 61149215
(2R)-2-amino-N-(4-ethyl-3-nitrophenyl)-3,3-dimethylbutanamide
CID 103928945
(2R)-2-amino-4-methyl-N-(4-nitrophenyl)pentanamide
CID 7269396
N-[4-[(2-amino-3,3-dimethylbutanoyl)amino]phenyl]cyclopropanecarboxamide
CID 76896604
2-amino-3,3-dimethyl-N-[4-(propanoylamino)phenyl]butanamide
CID 76887665
(2S)-2-amino-N-(4-methoxyphenyl)-3,3-dimethylbutanamide
CID 61149357
2-ethyl-N-(4-nitrophenyl)butanamide
CID 2931276

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3,3-dimethyl-N-(4-nitrophenyl)butanamide?
The IUPAC name of (2R)-2-amino-3,3-dimethyl-N-(4-nitrophenyl)butanamide (CID 103928418) is (2R)-2-amino-3,3-dimethyl-N-(4-nitrophenyl)butanamide.
What is the SMILES notation for (2R)-2-amino-3,3-dimethyl-N-(4-nitrophenyl)butanamide?
The canonical SMILES for (2R)-2-amino-3,3-dimethyl-N-(4-nitrophenyl)butanamide is CC(C)(C)[C@@H](N)C(=O)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2R)-2-amino-3,3-dimethyl-N-(4-nitrophenyl)butanamide?
The InChIKey is HEZJECDAZJOMNN-JTQLQIEISA-N. The full InChI is InChI=1S/C12H17N3O3/c1-12(2,3)10(13)11(16)14-8-4-6-9(7-5-8)15(17)18/h4-7,10H,13H2,1-3H3,(H,14,16)/t10-/m0/s1.
What are the key properties of (2R)-2-amino-3,3-dimethyl-N-(4-nitrophenyl)butanamide?
(2R)-2-amino-3,3-dimethyl-N-(4-nitrophenyl)butanamide has a molecular weight of 251.29 g/mol, XLogP of 1.91, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3,3-dimethyl-N-(4-nitrophenyl)butanamide is sourced from PubChem (CID 103928418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).