2-methyl-N-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]-6-nitrobenzamide

C14H19N3O4 — CID 99842764

IUPAC2-methyl-N-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]-6-nitrobenzamide
SMILESCNC(=O)[C@@H](NC(=O)c1c(C)cccc1[N+](=O)[O-])C(C)C
InChIInChI=1S/C14H19N3O4/c1-8(2)12(14(19)15-4)16-13(18)11-9(3)6-5-7-10(11)17(20)21/h5-8,12H,1-4H3,(H,15,19)(H,16,18)/t12-/m0/s1
InChIKeyJNWGQLARTPBZJV-LBPRGKRZSA-N
MW293.32 g/mol
LogP1.40
Rot. Bonds5

About 2-methyl-N-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]-6-nitrobenzamide

2-methyl-N-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]-6-nitrobenzamide (PubChem CID 99842764) has the molecular formula C14H19N3O4 and a molecular weight of 293.32 g/mol. Its IUPAC name is 2-methyl-N-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]-6-nitrobenzamide.

Molecular Properties

Compound Name2-methyl-N-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]-6-nitrobenzamide
PubChem CID99842764
Molecular FormulaC14H19N3O4
Molecular Weight293.32 g/mol
Exact Mass293.14
IUPAC Name2-methyl-N-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]-6-nitrobenzamide
SMILESCNC(=O)[C@@H](NC(=O)c1c(C)cccc1[N+](=O)[O-])C(C)C
InChIInChI=1S/C14H19N3O4/c1-8(2)12(14(19)15-4)16-13(18)11-9(3)6-5-7-10(11)17(20)21/h5-8,12H,1-4H3,(H,15,19)(H,16,18)/t12-/m0/s1
InChIKeyJNWGQLARTPBZJV-LBPRGKRZSA-N
XLogP1.40
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 51.40
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,3R)-3-hydroxy-2-[(2-methyl-6-nitrobenzoyl)amino]butanoic acid
CID 28880412
[(2R)-1-(methylamino)-1-oxopropan-2-yl] 2-methyl-6-nitrobenzoate
CID 33355015
[(2S)-1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl] 2-methyl-6-nitrobenzoate
CID 97310488
N-[(1S)-1-(3-cyanophenyl)ethyl]-2-methyl-6-nitrobenzamide
CID 129434064
N-(1-bromo-3-methoxypropan-2-yl)-2-methyl-6-nitrobenzamide
CID 106184128
(2S)-2-[(2-methyl-6-nitrobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 28880396
N-(3-hydroxy-2-methylphenyl)-2-methyl-6-nitrobenzamide
CID 64793808
N-(4-methoxyphenyl)-2-methyl-6-nitrobenzamide
CID 18174615
N-(2-hydroxybutyl)-2-methyl-6-nitrobenzamide
CID 113492598
(1-amino-1-oxopropan-2-yl) 2-methyl-6-nitrobenzoate
CID 42925765
[(2S)-1-amino-1-oxopropan-2-yl] 2-methyl-6-nitrobenzoate
CID 33350919
(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate
CID 10472648

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]-6-nitrobenzamide?
The IUPAC name of 2-methyl-N-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]-6-nitrobenzamide (CID 99842764) is 2-methyl-N-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]-6-nitrobenzamide.
What is the SMILES notation for 2-methyl-N-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]-6-nitrobenzamide?
The canonical SMILES for 2-methyl-N-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]-6-nitrobenzamide is CNC(=O)[C@@H](NC(=O)c1c(C)cccc1[N+](=O)[O-])C(C)C.
What is the InChIKey of 2-methyl-N-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]-6-nitrobenzamide?
The InChIKey is JNWGQLARTPBZJV-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H19N3O4/c1-8(2)12(14(19)15-4)16-13(18)11-9(3)6-5-7-10(11)17(20)21/h5-8,12H,1-4H3,(H,15,19)(H,16,18)/t12-/m0/s1.
What are the key properties of 2-methyl-N-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]-6-nitrobenzamide?
2-methyl-N-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]-6-nitrobenzamide has a molecular weight of 293.32 g/mol, XLogP of 1.40, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]-6-nitrobenzamide is sourced from PubChem (CID 99842764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).