(2R)-2-amino-N-(2-bromo-4-methyl-5-nitrophenyl)butanamide

C11H14BrN3O3 — CID 104815291

IUPAC(2R)-2-amino-N-(2-bromo-4-methyl-5-nitrophenyl)butanamide
SMILESCC[C@@H](N)C(=O)Nc1cc([N+](=O)[O-])c(C)cc1Br
InChIInChI=1S/C11H14BrN3O3/c1-3-8(13)11(16)14-9-5-10(15(17)18)6(2)4-7(9)12/h4-5,8H,3,13H2,1-2H3,(H,14,16)/t8-/m1/s1
InChIKeyHUPWQYGBYMNATR-MRVPVSSYSA-N
MW316.16 g/mol
LogP2.34
Rot. Bonds4

About (2R)-2-amino-N-(2-bromo-4-methyl-5-nitrophenyl)butanamide

(2R)-2-amino-N-(2-bromo-4-methyl-5-nitrophenyl)butanamide (PubChem CID 104815291) has the molecular formula C11H14BrN3O3 and a molecular weight of 316.16 g/mol. Its IUPAC name is (2R)-2-amino-N-(2-bromo-4-methyl-5-nitrophenyl)butanamide.

Molecular Properties

Compound Name(2R)-2-amino-N-(2-bromo-4-methyl-5-nitrophenyl)butanamide
PubChem CID104815291
Molecular FormulaC11H14BrN3O3
Molecular Weight316.16 g/mol
Exact Mass315.02
IUPAC Name(2R)-2-amino-N-(2-bromo-4-methyl-5-nitrophenyl)butanamide
SMILESCC[C@@H](N)C(=O)Nc1cc([N+](=O)[O-])c(C)cc1Br
InChIInChI=1S/C11H14BrN3O3/c1-3-8(13)11(16)14-9-5-10(15(17)18)6(2)4-7(9)12/h4-5,8H,3,13H2,1-2H3,(H,14,16)/t8-/m1/s1
InChIKeyHUPWQYGBYMNATR-MRVPVSSYSA-N
XLogP2.34
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.16
LogP ≤ 52.34
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

2-amino-N-(2-bromo-4-methyl-5-nitrophenyl)pentanamide
CID 104815294
(2R)-2-amino-N-(2-bromo-4-methyl-5-nitrophenyl)pentanamide
CID 107570599
(2S)-2-amino-N-(2-bromo-5-chloro-4-methylphenyl)butanamide
CID 104723589
(2R)-2-amino-N-(2-bromo-5-chloro-4-methylphenyl)butanamide
CID 104723691
2-bromo-4-methyl-5-nitro-N-pentan-3-ylaniline
CID 113456261
2-amino-N-(4-methyl-3-nitrophenyl)butanamide
CID 43649478
2-amino-N-(5-methyl-2-nitrophenyl)butanamide
CID 112557726
(2S)-2-amino-N-(2,4-dimethyl-5-nitrophenyl)hexanamide
CID 107146529
2-[(2-bromo-4-methyl-5-nitrophenyl)carbamoylamino]-2-methylpropanoic acid
CID 104815405
N-(2-bromo-4-methyl-5-nitrophenyl)-2-(propylamino)acetamide
CID 104815211
2-bromo-N-butan-2-yl-4-methyl-5-nitroaniline
CID 104815090
1-(2-bromo-4-methyl-5-nitrophenyl)-3-(3-hydroxybutyl)urea
CID 75477163

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-N-(2-bromo-4-methyl-5-nitrophenyl)butanamide?
The IUPAC name of (2R)-2-amino-N-(2-bromo-4-methyl-5-nitrophenyl)butanamide (CID 104815291) is (2R)-2-amino-N-(2-bromo-4-methyl-5-nitrophenyl)butanamide.
What is the SMILES notation for (2R)-2-amino-N-(2-bromo-4-methyl-5-nitrophenyl)butanamide?
The canonical SMILES for (2R)-2-amino-N-(2-bromo-4-methyl-5-nitrophenyl)butanamide is CC[C@@H](N)C(=O)Nc1cc([N+](=O)[O-])c(C)cc1Br.
What is the InChIKey of (2R)-2-amino-N-(2-bromo-4-methyl-5-nitrophenyl)butanamide?
The InChIKey is HUPWQYGBYMNATR-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H14BrN3O3/c1-3-8(13)11(16)14-9-5-10(15(17)18)6(2)4-7(9)12/h4-5,8H,3,13H2,1-2H3,(H,14,16)/t8-/m1/s1.
What are the key properties of (2R)-2-amino-N-(2-bromo-4-methyl-5-nitrophenyl)butanamide?
(2R)-2-amino-N-(2-bromo-4-methyl-5-nitrophenyl)butanamide has a molecular weight of 316.16 g/mol, XLogP of 2.34, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-N-(2-bromo-4-methyl-5-nitrophenyl)butanamide is sourced from PubChem (CID 104815291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).