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2006-10-2 molecular structure
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(2S)-2-amino-4-[(S)-methanesulfinyl]butanoic acid

ChemBase ID: 2203
Molecular Formular: C5H11NO3S
Molecular Mass: 165.21074
Monoisotopic Mass: 165.04596422
SMILES and InChIs

SMILES:
C[S@](=O)CC[C@H](N)C(=O)O
Canonical SMILES:
C[S@](=O)CC[C@@H](C(=O)O)N
InChI:
InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,10-/m0/s1
InChIKey:
QEFRNWWLZKMPFJ-MFXDVPHUSA-N

Cite this record

CBID:2203 http://www.chembase.cn/molecule-2203.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-amino-4-[(S)-methanesulfinyl]butanoic acid
IUPAC Traditional name
L-methionine (S)-S-oxide
Synonyms
S-Oxymethionine
CAS Number
2006-10-2
PubChem SID
46508428
160965656
PubChem CID
9577091
10909908

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem ALOGPS 2.1
Acid pKa 1.7416966  H Acceptors
H Donor LogD (pH = 5.5) -4.5651937 
LogD (pH = 7.4) -4.572895  Log P -4.5652614 
Molar Refractivity 39.3427 cm3 Polarizability 15.68321 Å3
Polar Surface Area 80.39 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
Log P -2.4  LOG S -0.49 
Solubility (Water) 5.40e+01 g/l 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

DrugBank DrugBank
DrugBank - DB02467 external link
Drug information: experimental

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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