2-amino-4-methylsulfanylbutanoic acid;(2S,3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol

C11H23NO8S — CID 142648969

IUPAC2-amino-4-methylsulfanylbutanoic acid;(2S,3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
SMILESCSCCC(N)C(=O)O.OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C6H12O6.C5H11NO2S/c7-1-2-3(8)4(9)5(10)6(11)12-2;1-9-3-2-4(6)5(7)8/h2-11H,1H2;4H,2-3,6H2,1H3,(H,7,8)/t2-,3-,4+,5-,6+;/m1./s1
InChIKeyZISJPCFUTHKVKH-WNFIKIDCSA-N
MW329.37 g/mol
LogP-3.07
Rot. Bonds5

About 2-amino-4-methylsulfanylbutanoic acid;(2S,3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol

2-amino-4-methylsulfanylbutanoic acid;(2S,3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (PubChem CID 142648969) has the molecular formula C11H23NO8S and a molecular weight of 329.37 g/mol. Its IUPAC name is 2-amino-4-methylsulfanylbutanoic acid;(2S,3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol.

Molecular Properties

Compound Name2-amino-4-methylsulfanylbutanoic acid;(2S,3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
PubChem CID142648969
Molecular FormulaC11H23NO8S
Molecular Weight329.37 g/mol
Exact Mass329.11
IUPAC Name2-amino-4-methylsulfanylbutanoic acid;(2S,3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
SMILESCSCCC(N)C(=O)O.OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C6H12O6.C5H11NO2S/c7-1-2-3(8)4(9)5(10)6(11)12-2;1-9-3-2-4(6)5(7)8/h2-11H,1H2;4H,2-3,6H2,1H3,(H,7,8)/t2-,3-,4+,5-,6+;/m1./s1
InChIKeyZISJPCFUTHKVKH-WNFIKIDCSA-N
XLogP-3.07
TPSA173.70 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.37
LogP ≤ 5-3.07
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Analyze 2-amino-4-methylsulfanylbutanoic acid;(2S,3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol with MolForge

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Related Compounds

(2S)-2-amino-4-methylsulfanylbutanoic acid;copper
CID 87289409
2-amino-4-(113C)methylsulfanylbutanoic acid
CID 15556496
(2S)-2-(15N)azanyl-4-(113C)methylsulfanylbutanoic acid
CID 131708710
(2R)-2-(15N)azanyl-4-methylsulfanylbutanoic acid
CID 150150636
(2S)-2-amino-4-methylsulfanylbutanoic acid
CID 6137
(2S)-2,4-diamino-4-oxobutanoic acid;(2S,3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 160868512
(2S)-2-amino-4-methylsulfanylbutanoic acid;molybdenum
CID 174796438
CID 173007920
CID 173007920
bis((2S)-2-amino-4-methylsulfanylbutanoic acid);zinc
CID 132989209
2-amino-3-hydroxypropanoic acid;2-amino-4-methylsulfanylbutanoic acid
CID 22104052
(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 171784599
acetic acid;6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 67893227

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-methylsulfanylbutanoic acid;(2S,3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol?
The IUPAC name of 2-amino-4-methylsulfanylbutanoic acid;(2S,3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (CID 142648969) is 2-amino-4-methylsulfanylbutanoic acid;(2S,3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol.
What is the SMILES notation for 2-amino-4-methylsulfanylbutanoic acid;(2S,3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol?
The canonical SMILES for 2-amino-4-methylsulfanylbutanoic acid;(2S,3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol is CSCCC(N)C(=O)O.OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of 2-amino-4-methylsulfanylbutanoic acid;(2S,3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol?
The InChIKey is ZISJPCFUTHKVKH-WNFIKIDCSA-N. The full InChI is InChI=1S/C6H12O6.C5H11NO2S/c7-1-2-3(8)4(9)5(10)6(11)12-2;1-9-3-2-4(6)5(7)8/h2-11H,1H2;4H,2-3,6H2,1H3,(H,7,8)/t2-,3-,4+,5-,6+;/m1./s1.
What are the key properties of 2-amino-4-methylsulfanylbutanoic acid;(2S,3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol?
2-amino-4-methylsulfanylbutanoic acid;(2S,3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol has a molecular weight of 329.37 g/mol, XLogP of -3.07, 5 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-methylsulfanylbutanoic acid;(2S,3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol is sourced from PubChem (CID 142648969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).