(2R)-3-methyl-2-(5-methyl-2-nitroanilino)butanamide

C12H17N3O3 — CID 97327394

IUPAC(2R)-3-methyl-2-(5-methyl-2-nitroanilino)butanamide
SMILESCc1ccc([N+](=O)[O-])c(N[C@@H](C(N)=O)C(C)C)c1
InChIInChI=1S/C12H17N3O3/c1-7(2)11(12(13)16)14-9-6-8(3)4-5-10(9)15(17)18/h4-7,11,14H,1-3H3,(H2,13,16)/t11-/m1/s1
InChIKeyRQYPOIPCRMOQPE-LLVKDONJSA-N
MW251.29 g/mol
LogP1.83
Rot. Bonds5

About (2R)-3-methyl-2-(5-methyl-2-nitroanilino)butanamide

(2R)-3-methyl-2-(5-methyl-2-nitroanilino)butanamide (PubChem CID 97327394) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is (2R)-3-methyl-2-(5-methyl-2-nitroanilino)butanamide.

Molecular Properties

Compound Name(2R)-3-methyl-2-(5-methyl-2-nitroanilino)butanamide
PubChem CID97327394
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name(2R)-3-methyl-2-(5-methyl-2-nitroanilino)butanamide
SMILESCc1ccc([N+](=O)[O-])c(N[C@@H](C(N)=O)C(C)C)c1
InChIInChI=1S/C12H17N3O3/c1-7(2)11(12(13)16)14-9-6-8(3)4-5-10(9)15(17)18/h4-7,11,14H,1-3H3,(H2,13,16)/t11-/m1/s1
InChIKeyRQYPOIPCRMOQPE-LLVKDONJSA-N
XLogP1.83
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 51.83
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

3-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-4-nitrobenzamide
CID 106345938
2-(5-fluoro-2-nitroanilino)-3-methylbutanamide
CID 106346093
3-methyl-2-(2-nitroanilino)butanamide
CID 75429977
(2R)-2-(5-methyl-2-nitroanilino)propanoic acid
CID 120964446
2-(2,4-dinitroanilino)-3-methylbutanamide
CID 103801571
3-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-4-methyl-5-nitrobenzoic acid
CID 106345786
ethyl 3-(5-methyl-2-nitroanilino)butanoate
CID 133363378
(2S)-2-[4-[[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-2,5-dinitroanilino]-3-[4-[(2S)-2-[4-[[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-2,5-dinitroanilino]-2-carboxyethyl]phenyl]propanoic acid
CID 146170366
methyl 2-(5-bromo-2-nitroanilino)-3-methylbutanoate
CID 65341391
N-[1-(4-aminophenyl)ethyl]-5-methyl-2-nitroaniline
CID 116650528
2-(5-bromo-2-nitroanilino)-3-methylbutanoic acid
CID 65341434
3-methyl-2-[[6-(methylamino)-3-nitro-2-pyridinyl]amino]butanamide
CID 106347453

Frequently Asked Questions

What is the IUPAC name of (2R)-3-methyl-2-(5-methyl-2-nitroanilino)butanamide?
The IUPAC name of (2R)-3-methyl-2-(5-methyl-2-nitroanilino)butanamide (CID 97327394) is (2R)-3-methyl-2-(5-methyl-2-nitroanilino)butanamide.
What is the SMILES notation for (2R)-3-methyl-2-(5-methyl-2-nitroanilino)butanamide?
The canonical SMILES for (2R)-3-methyl-2-(5-methyl-2-nitroanilino)butanamide is Cc1ccc([N+](=O)[O-])c(N[C@@H](C(N)=O)C(C)C)c1.
What is the InChIKey of (2R)-3-methyl-2-(5-methyl-2-nitroanilino)butanamide?
The InChIKey is RQYPOIPCRMOQPE-LLVKDONJSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-7(2)11(12(13)16)14-9-6-8(3)4-5-10(9)15(17)18/h4-7,11,14H,1-3H3,(H2,13,16)/t11-/m1/s1.
What are the key properties of (2R)-3-methyl-2-(5-methyl-2-nitroanilino)butanamide?
(2R)-3-methyl-2-(5-methyl-2-nitroanilino)butanamide has a molecular weight of 251.29 g/mol, XLogP of 1.83, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-methyl-2-(5-methyl-2-nitroanilino)butanamide is sourced from PubChem (CID 97327394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).