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13073-22-8 molecular structure
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(2R)-2-amino-4-(butylsulfanyl)butanoic acid

ChemBase ID: 163172
Molecular Formular: C8H17NO2S
Molecular Mass: 191.29108
Monoisotopic Mass: 191.09799979
SMILES and InChIs

SMILES:
C(CSCC[C@@H](N)C(=O)O)CC
Canonical SMILES:
CCCCSCC[C@H](C(=O)O)N
InChI:
InChI=1S/C8H17NO2S/c1-2-3-5-12-6-4-7(9)8(10)11/h7H,2-6,9H2,1H3,(H,10,11)/t7-/m1/s1
InChIKey:
LAXXPOJCFVMVAX-SSDOTTSWSA-N

Cite this record

CBID:163172 http://www.chembase.cn/molecule-163172.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R)-2-amino-4-(butylsulfanyl)butanoic acid
IUPAC Traditional name
(2R)-2-amino-4-(butylsulfanyl)butanoic acid
Synonyms
S-Butyl-D-homocysteine
D-2-Amino-4-(butylthio)butyric Acid
n-Butyl-D-homocysteine
D-Buthionine
CAS Number
13073-22-8
PubChem SID
162257307
PubChem CID
7157059

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC B690234 external link Add to cart
PubChem 7157059 external link
Data Source Data ID Price
TRC
B690234 external link Add to cart Please log in.
Data Source Data ID
PubChem 7157059 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.7249942  H Acceptors
H Donor LogD (pH = 5.5) -0.96915627 
LogD (pH = 7.4) -0.9717507  Log P -0.96883094 
Molar Refractivity 51.5088 cm3 Polarizability 20.571678 Å3
Polar Surface Area 63.32 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - B690234 external link
(R)-Homocysteine thioether.

REFERENCES

REFERENCES

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  • • Rundlett, K., et al.: Chirality, 8, 88 ( 1996), Chen, S., et al.: Biomed. Chromat., 19, 426 (2005)
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PATENTS

PATENTS

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INTERNET

INTERNET

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