N-[(2S)-1-(methylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-4-nitrobenzamide

C13H17N3O4S — CID 71396972

IUPACN-[(2S)-1-(methylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-4-nitrobenzamide
SMILESCNC(=O)[C@H](CCSC)NC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H17N3O4S/c1-14-13(18)11(7-8-21-2)15-12(17)9-3-5-10(6-4-9)16(19)20/h3-6,11H,7-8H2,1-2H3,(H,14,18)(H,15,17)/t11-/m0/s1
InChIKeyIBBHFKGSXCKQLF-NSHDSACASA-N
MW311.36 g/mol
LogP1.19
Rot. Bonds7

About N-[(2S)-1-(methylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-4-nitrobenzamide

N-[(2S)-1-(methylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-4-nitrobenzamide (PubChem CID 71396972) has the molecular formula C13H17N3O4S and a molecular weight of 311.36 g/mol. Its IUPAC name is N-[(2S)-1-(methylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[(2S)-1-(methylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-4-nitrobenzamide
PubChem CID71396972
Molecular FormulaC13H17N3O4S
Molecular Weight311.36 g/mol
Exact Mass311.09
IUPAC NameN-[(2S)-1-(methylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-4-nitrobenzamide
SMILESCNC(=O)[C@H](CCSC)NC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H17N3O4S/c1-14-13(18)11(7-8-21-2)15-12(17)9-3-5-10(6-4-9)16(19)20/h3-6,11H,7-8H2,1-2H3,(H,14,18)(H,15,17)/t11-/m0/s1
InChIKeyIBBHFKGSXCKQLF-NSHDSACASA-N
XLogP1.19
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 51.19
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

4-methylsulfanyl-2-[(4-nitrobenzoyl)amino]butanoic acid
CID 15564658
methyl (2S)-4-methylsulfanyl-2-(4-nitroanilino)butanoate
CID 58586671
N-[(2R)-1-(4-methylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide
CID 8760087
methyl (2S)-2-[(3,5-dinitrobenzoyl)amino]-4-methylsulfanylbutanoate
CID 2213237
(2R)-4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate
CID 7063439
N-[(2S)-4-methylsulfanyl-1-(4-methylsulfanylanilino)-1-oxobutan-2-yl]-3-nitrobenzamide
CID 9179530
methyl 4-methylsulfanyl-2-[3-[(4-nitrobenzoyl)amino]propanoylamino]butanoate
CID 51065010
3-[[4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoyl]amino]butanoic acid
CID 119221525
N-[1-(4-tert-butylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-4-chloro-3-nitrobenzamide
CID 24639183
propan-2-yl (2R)-2-[(3,5-dinitrobenzoyl)amino]-4-methylsulfanylbutanoate
CID 91979303
N-[(2S)-1-(4-ethoxyanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide
CID 8745440
[(2S)-4-methylsulfanyl-1-(4-nitroanilino)-1-oxobutan-2-yl]azanium
CID 7408196

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(methylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-4-nitrobenzamide?
The IUPAC name of N-[(2S)-1-(methylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-4-nitrobenzamide (CID 71396972) is N-[(2S)-1-(methylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-4-nitrobenzamide.
What is the SMILES notation for N-[(2S)-1-(methylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-4-nitrobenzamide?
The canonical SMILES for N-[(2S)-1-(methylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-4-nitrobenzamide is CNC(=O)[C@H](CCSC)NC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[(2S)-1-(methylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-4-nitrobenzamide?
The InChIKey is IBBHFKGSXCKQLF-NSHDSACASA-N. The full InChI is InChI=1S/C13H17N3O4S/c1-14-13(18)11(7-8-21-2)15-12(17)9-3-5-10(6-4-9)16(19)20/h3-6,11H,7-8H2,1-2H3,(H,14,18)(H,15,17)/t11-/m0/s1.
What are the key properties of N-[(2S)-1-(methylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-4-nitrobenzamide?
N-[(2S)-1-(methylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-4-nitrobenzamide has a molecular weight of 311.36 g/mol, XLogP of 1.19, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(methylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-4-nitrobenzamide is sourced from PubChem (CID 71396972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).