(2R)-2-amino-N-(2,4-dimethyl-5-nitrophenyl)-4-methylsulfanylbutanamide

C13H19N3O3S — CID 104909036

IUPAC(2R)-2-amino-N-(2,4-dimethyl-5-nitrophenyl)-4-methylsulfanylbutanamide
SMILESCSCC[C@@H](N)C(=O)Nc1cc([N+](=O)[O-])c(C)cc1C
InChIInChI=1S/C13H19N3O3S/c1-8-6-9(2)12(16(18)19)7-11(8)15-13(17)10(14)4-5-20-3/h6-7,10H,4-5,14H2,1-3H3,(H,15,17)/t10-/m1/s1
InChIKeyAKBFWUHPPLGCJE-SNVBAGLBSA-N
MW297.38 g/mol
LogP2.23
Rot. Bonds6

About (2R)-2-amino-N-(2,4-dimethyl-5-nitrophenyl)-4-methylsulfanylbutanamide

(2R)-2-amino-N-(2,4-dimethyl-5-nitrophenyl)-4-methylsulfanylbutanamide (PubChem CID 104909036) has the molecular formula C13H19N3O3S and a molecular weight of 297.38 g/mol. Its IUPAC name is (2R)-2-amino-N-(2,4-dimethyl-5-nitrophenyl)-4-methylsulfanylbutanamide.

Molecular Properties

Compound Name(2R)-2-amino-N-(2,4-dimethyl-5-nitrophenyl)-4-methylsulfanylbutanamide
PubChem CID104909036
Molecular FormulaC13H19N3O3S
Molecular Weight297.38 g/mol
Exact Mass297.11
IUPAC Name(2R)-2-amino-N-(2,4-dimethyl-5-nitrophenyl)-4-methylsulfanylbutanamide
SMILESCSCC[C@@H](N)C(=O)Nc1cc([N+](=O)[O-])c(C)cc1C
InChIInChI=1S/C13H19N3O3S/c1-8-6-9(2)12(16(18)19)7-11(8)15-13(17)10(14)4-5-20-3/h6-7,10H,4-5,14H2,1-3H3,(H,15,17)/t10-/m1/s1
InChIKeyAKBFWUHPPLGCJE-SNVBAGLBSA-N
XLogP2.23
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-N-(2,4-dimethyl-5-nitrophenyl)hexanamide
CID 107146529
(2R)-2-amino-N-(4-hydroxy-2-nitrophenyl)-4-methylsulfanylbutanamide
CID 104907057
(2S)-2-amino-N-(4-methoxy-2-nitrophenyl)-4-methylsulfanylbutanamide
CID 61178396
(2R)-2-amino-N-(2-bromo-4-methyl-5-nitrophenyl)pentanamide
CID 107570599
2-amino-N-(2-bromo-4-methyl-5-nitrophenyl)pentanamide
CID 104815294
(2S)-2-amino-N-[1-(4-methyl-3-nitrophenyl)ethyl]-4-methylsulfanylbutanamide
CID 119344138
2-amino-N-(2,5-dimethyl-4-nitrophenyl)pent-4-ynamide
CID 103145436
(2R)-2-amino-N-(2-chloro-4-nitrophenyl)-4-methylsulfanylbutanamide
CID 104907199
2-amino-N-(5-fluoro-2-methylphenyl)-4-methylsulfanylbutanamide
CID 76892783
(2S)-2-amino-N-(5-fluoro-2-methylphenyl)-4-methylsulfanylbutanamide
CID 61149301
(2R)-2-amino-N-(5-chloro-2-methylphenyl)-4-methylsulfanylbutanamide
CID 104906873
3-amino-N-(2,4-dimethyl-5-nitrophenyl)butanamide
CID 113449732

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-N-(2,4-dimethyl-5-nitrophenyl)-4-methylsulfanylbutanamide?
The IUPAC name of (2R)-2-amino-N-(2,4-dimethyl-5-nitrophenyl)-4-methylsulfanylbutanamide (CID 104909036) is (2R)-2-amino-N-(2,4-dimethyl-5-nitrophenyl)-4-methylsulfanylbutanamide.
What is the SMILES notation for (2R)-2-amino-N-(2,4-dimethyl-5-nitrophenyl)-4-methylsulfanylbutanamide?
The canonical SMILES for (2R)-2-amino-N-(2,4-dimethyl-5-nitrophenyl)-4-methylsulfanylbutanamide is CSCC[C@@H](N)C(=O)Nc1cc([N+](=O)[O-])c(C)cc1C.
What is the InChIKey of (2R)-2-amino-N-(2,4-dimethyl-5-nitrophenyl)-4-methylsulfanylbutanamide?
The InChIKey is AKBFWUHPPLGCJE-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H19N3O3S/c1-8-6-9(2)12(16(18)19)7-11(8)15-13(17)10(14)4-5-20-3/h6-7,10H,4-5,14H2,1-3H3,(H,15,17)/t10-/m1/s1.
What are the key properties of (2R)-2-amino-N-(2,4-dimethyl-5-nitrophenyl)-4-methylsulfanylbutanamide?
(2R)-2-amino-N-(2,4-dimethyl-5-nitrophenyl)-4-methylsulfanylbutanamide has a molecular weight of 297.38 g/mol, XLogP of 2.23, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-N-(2,4-dimethyl-5-nitrophenyl)-4-methylsulfanylbutanamide is sourced from PubChem (CID 104909036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).