2-amino-4-methylsulfanylbutanoic acid;(3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one

C11H23NO8S — CID 20832986

IUPAC2-amino-4-methylsulfanylbutanoic acid;(3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one
SMILESCSCCC(N)C(=O)O.O=C(CO)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C6H12O6.C5H11NO2S/c7-1-3(9)5(11)6(12)4(10)2-8;1-9-3-2-4(6)5(7)8/h3,5-9,11-12H,1-2H2;4H,2-3,6H2,1H3,(H,7,8)/t3-,5-,6-;/m1./s1
InChIKeyIINAKOHNOYKTIT-BAOOBMCLSA-N
MW329.37 g/mol
LogP-3.23
Rot. Bonds9

About 2-amino-4-methylsulfanylbutanoic acid;(3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one

2-amino-4-methylsulfanylbutanoic acid;(3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one (PubChem CID 20832986) has the molecular formula C11H23NO8S and a molecular weight of 329.37 g/mol. Its IUPAC name is 2-amino-4-methylsulfanylbutanoic acid;(3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one.

Molecular Properties

Compound Name2-amino-4-methylsulfanylbutanoic acid;(3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one
PubChem CID20832986
Molecular FormulaC11H23NO8S
Molecular Weight329.37 g/mol
Exact Mass329.11
IUPAC Name2-amino-4-methylsulfanylbutanoic acid;(3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one
SMILESCSCCC(N)C(=O)O.O=C(CO)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C6H12O6.C5H11NO2S/c7-1-3(9)5(11)6(12)4(10)2-8;1-9-3-2-4(6)5(7)8/h3,5-9,11-12H,1-2H2;4H,2-3,6H2,1H3,(H,7,8)/t3-,5-,6-;/m1./s1
InChIKeyIINAKOHNOYKTIT-BAOOBMCLSA-N
XLogP-3.23
TPSA181.54 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.37
LogP ≤ 5-3.23
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Analyze 2-amino-4-methylsulfanylbutanoic acid;(3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one with MolForge

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Related Compounds

2-amino-4-methylsulfanylbutanoic acid;1-sulfanylpropane-1,2,3-triol
CID 163287214
2-amino-3-hydroxypropanoic acid;2-amino-4-methylsulfanylbutanoic acid
CID 22104052
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
2-amino-4-methylsulfanylbutanoic acid
CID 876
(2S)-2-amino-4-methylsulfanylbutanoic acid;molybdenum
CID 174796438
(2S)-2-amino-4-methylsulfanylbutanoic acid;copper
CID 87289409
CID 173007920
CID 173007920
bis((2S)-2-amino-4-methylsulfanylbutanoic acid);zinc
CID 132989209
carbamic acid;1,3,4,5,6-pentahydroxyhexan-2-one
CID 174808782

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-methylsulfanylbutanoic acid;(3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one?
The IUPAC name of 2-amino-4-methylsulfanylbutanoic acid;(3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one (CID 20832986) is 2-amino-4-methylsulfanylbutanoic acid;(3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one.
What is the SMILES notation for 2-amino-4-methylsulfanylbutanoic acid;(3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one?
The canonical SMILES for 2-amino-4-methylsulfanylbutanoic acid;(3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one is CSCCC(N)C(=O)O.O=C(CO)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of 2-amino-4-methylsulfanylbutanoic acid;(3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one?
The InChIKey is IINAKOHNOYKTIT-BAOOBMCLSA-N. The full InChI is InChI=1S/C6H12O6.C5H11NO2S/c7-1-3(9)5(11)6(12)4(10)2-8;1-9-3-2-4(6)5(7)8/h3,5-9,11-12H,1-2H2;4H,2-3,6H2,1H3,(H,7,8)/t3-,5-,6-;/m1./s1.
What are the key properties of 2-amino-4-methylsulfanylbutanoic acid;(3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one?
2-amino-4-methylsulfanylbutanoic acid;(3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one has a molecular weight of 329.37 g/mol, XLogP of -3.23, 9 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;(3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one is sourced from PubChem (CID 20832986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).