(2S)-2-amino-N-methyl-4-methylsulfanyl-N-(4-nitrophenyl)butanamide

C12H17N3O3S — CID 61148729

IUPAC(2S)-2-amino-N-methyl-4-methylsulfanyl-N-(4-nitrophenyl)butanamide
SMILESCSCC[C@H](N)C(=O)N(C)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H17N3O3S/c1-14(12(16)11(13)7-8-19-2)9-3-5-10(6-4-9)15(17)18/h3-6,11H,7-8,13H2,1-2H3/t11-/m0/s1
InChIKeyZNGFKJRVMWGYBV-NSHDSACASA-N
MW283.35 g/mol
LogP1.64
Rot. Bonds6

About (2S)-2-amino-N-methyl-4-methylsulfanyl-N-(4-nitrophenyl)butanamide

(2S)-2-amino-N-methyl-4-methylsulfanyl-N-(4-nitrophenyl)butanamide (PubChem CID 61148729) has the molecular formula C12H17N3O3S and a molecular weight of 283.35 g/mol. Its IUPAC name is (2S)-2-amino-N-methyl-4-methylsulfanyl-N-(4-nitrophenyl)butanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-methyl-4-methylsulfanyl-N-(4-nitrophenyl)butanamide
PubChem CID61148729
Molecular FormulaC12H17N3O3S
Molecular Weight283.35 g/mol
Exact Mass283.10
IUPAC Name(2S)-2-amino-N-methyl-4-methylsulfanyl-N-(4-nitrophenyl)butanamide
SMILESCSCC[C@H](N)C(=O)N(C)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H17N3O3S/c1-14(12(16)11(13)7-8-19-2)9-3-5-10(6-4-9)15(17)18/h3-6,11H,7-8,13H2,1-2H3/t11-/m0/s1
InChIKeyZNGFKJRVMWGYBV-NSHDSACASA-N
XLogP1.64
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 51.64
H-Bond Donors ≤ 51
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'}

Analyze (2S)-2-amino-N-methyl-4-methylsulfanyl-N-(4-nitrophenyl)butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-amino-N,3-dimethyl-N-(4-nitrophenyl)butanamide
CID 61148819
(2S,3S)-2-amino-N,3-dimethyl-N-(4-nitrophenyl)pentanamide
CID 61148730
(2S)-2-amino-N-methyl-N-(3-methylphenyl)-4-methylsulfanylbutanamide;hydrochloride
CID 119280854
methyl 2-amino-4-(4-nitrophenyl)sulfanylbutanoate
CID 63034104
methyl (2S)-4-methylsulfanyl-2-(4-nitroanilino)butanoate
CID 58586671
(2R)-2-amino-N-(2-chloro-4-nitrophenyl)-4-methylsulfanylbutanamide
CID 104907199
2-amino-3-hydroxy-N-methyl-N-(4-methylsulfanylphenyl)propanamide
CID 115179752
(4-nitrophenyl) (2S)-4-methylsulfanyl-2-[[3-[[(2S)-4-methylsulfanyl-1-(4-nitrophenoxy)-1-oxobutan-2-yl]amino]-3-oxopropanoyl]amino]butanoate
CID 21122114
[(2S)-4-methylsulfanyl-1-(4-nitroanilino)-1-oxobutan-2-yl]azanium
CID 7408196
(2S)-2-amino-N-ethyl-N-methyl-4-methylsulfanylbutanamide
CID 61154496
2-[[methyl-(4-nitrophenyl)carbamoyl]amino]acetic acid
CID 43445668
4-methylsulfanyl-2-[(4-nitrobenzoyl)amino]butanoic acid
CID 15564658

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-methyl-4-methylsulfanyl-N-(4-nitrophenyl)butanamide?
The IUPAC name of (2S)-2-amino-N-methyl-4-methylsulfanyl-N-(4-nitrophenyl)butanamide (CID 61148729) is (2S)-2-amino-N-methyl-4-methylsulfanyl-N-(4-nitrophenyl)butanamide.
What is the SMILES notation for (2S)-2-amino-N-methyl-4-methylsulfanyl-N-(4-nitrophenyl)butanamide?
The canonical SMILES for (2S)-2-amino-N-methyl-4-methylsulfanyl-N-(4-nitrophenyl)butanamide is CSCC[C@H](N)C(=O)N(C)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2S)-2-amino-N-methyl-4-methylsulfanyl-N-(4-nitrophenyl)butanamide?
The InChIKey is ZNGFKJRVMWGYBV-NSHDSACASA-N. The full InChI is InChI=1S/C12H17N3O3S/c1-14(12(16)11(13)7-8-19-2)9-3-5-10(6-4-9)15(17)18/h3-6,11H,7-8,13H2,1-2H3/t11-/m0/s1.
What are the key properties of (2S)-2-amino-N-methyl-4-methylsulfanyl-N-(4-nitrophenyl)butanamide?
(2S)-2-amino-N-methyl-4-methylsulfanyl-N-(4-nitrophenyl)butanamide has a molecular weight of 283.35 g/mol, XLogP of 1.64, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-methyl-4-methylsulfanyl-N-(4-nitrophenyl)butanamide is sourced from PubChem (CID 61148729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).