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6042-04-2 molecular structure
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(2S)-2-amino-4-(methylsulfanyl)-N-(4-nitrophenyl)butanamide

ChemBase ID: 104309
Molecular Formular: C11H15N3O3S
Molecular Mass: 269.3201
Monoisotopic Mass: 269.08341236
SMILES and InChIs

SMILES:
CSCC[C@H](N)C(=O)Nc1ccc(cc1)[N+](=O)[O-]
Canonical SMILES:
CSCC[C@@H](C(=O)Nc1ccc(cc1)[N+](=O)[O-])N
InChI:
InChI=1S/C11H15N3O3S/c1-18-7-6-10(12)11(15)13-8-2-4-9(5-3-8)14(16)17/h2-5,10H,6-7,12H2,1H3,(H,13,15)/t10-/m0/s1
InChIKey:
PLBWRAWSHVJPTL-JTQLQIEISA-N

Cite this record

CBID:104309 http://www.chembase.cn/molecule-104309.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-amino-4-(methylsulfanyl)-N-(4-nitrophenyl)butanamide
IUPAC Traditional name
(2S)-2-amino-4-(methylsulfanyl)-N-(4-nitrophenyl)butanamide
Synonyms
L-Methionine p-nitroanilide
L-METHIONINE p-NITROANILIDE
CAS Number
6042-04-2
MDL Number
MFCD00063424
PubChem SID
24896851
162091877
PubChem CID
151396

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 151396 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.698904  H Acceptors
H Donor LogD (pH = 5.5) -1.1247325 
LogD (pH = 7.4) 0.53828406  Log P 1.4470031 
Molar Refractivity 73.188 cm3 Polarizability 27.212461 Å3
Polar Surface Area 100.94 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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German water hazard class
3 expand Show data source
Storage Temperature
-20°C expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - M3529 external link
Biochem/physiol Actions
L-Methionine p-nitroanilide is a hMetAP2 substrate.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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