2-amino-4-methylsulfanylbutanoic acid;1-sulfanylpropane-1,2,3-triol

C8H19NO5S2 — CID 163287214

IUPAC2-amino-4-methylsulfanylbutanoic acid;1-sulfanylpropane-1,2,3-triol
SMILESCSCCC(N)C(=O)O.OCC(O)C(O)S
InChIInChI=1S/C5H11NO2S.C3H8O3S/c1-9-3-2-4(6)5(7)8;4-1-2(5)3(6)7/h4H,2-3,6H2,1H3,(H,7,8);2-7H,1H2
InChIKeyBUPBMJLDHGTDKM-UHFFFAOYSA-N
MW273.38 g/mol
LogP-1.26
Rot. Bonds6

About 2-amino-4-methylsulfanylbutanoic acid;1-sulfanylpropane-1,2,3-triol

2-amino-4-methylsulfanylbutanoic acid;1-sulfanylpropane-1,2,3-triol (PubChem CID 163287214) has the molecular formula C8H19NO5S2 and a molecular weight of 273.38 g/mol. Its IUPAC name is 2-amino-4-methylsulfanylbutanoic acid;1-sulfanylpropane-1,2,3-triol.

Molecular Properties

Compound Name2-amino-4-methylsulfanylbutanoic acid;1-sulfanylpropane-1,2,3-triol
PubChem CID163287214
Molecular FormulaC8H19NO5S2
Molecular Weight273.38 g/mol
Exact Mass273.07
IUPAC Name2-amino-4-methylsulfanylbutanoic acid;1-sulfanylpropane-1,2,3-triol
SMILESCSCCC(N)C(=O)O.OCC(O)C(O)S
InChIInChI=1S/C5H11NO2S.C3H8O3S/c1-9-3-2-4(6)5(7)8;4-1-2(5)3(6)7/h4H,2-3,6H2,1H3,(H,7,8);2-7H,1H2
InChIKeyBUPBMJLDHGTDKM-UHFFFAOYSA-N
XLogP-1.26
TPSA124.01 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500273.38
LogP ≤ 5-1.26
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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;methanethiol;hydroiodide
CID 122236767
(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
2-amino-4-methylsulfanylbutanoic acid;(3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one
CID 20832986

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-methylsulfanylbutanoic acid;1-sulfanylpropane-1,2,3-triol?
The IUPAC name of 2-amino-4-methylsulfanylbutanoic acid;1-sulfanylpropane-1,2,3-triol (CID 163287214) is 2-amino-4-methylsulfanylbutanoic acid;1-sulfanylpropane-1,2,3-triol.
What is the SMILES notation for 2-amino-4-methylsulfanylbutanoic acid;1-sulfanylpropane-1,2,3-triol?
The canonical SMILES for 2-amino-4-methylsulfanylbutanoic acid;1-sulfanylpropane-1,2,3-triol is CSCCC(N)C(=O)O.OCC(O)C(O)S.
What is the InChIKey of 2-amino-4-methylsulfanylbutanoic acid;1-sulfanylpropane-1,2,3-triol?
The InChIKey is BUPBMJLDHGTDKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NO2S.C3H8O3S/c1-9-3-2-4(6)5(7)8;4-1-2(5)3(6)7/h4H,2-3,6H2,1H3,(H,7,8);2-7H,1H2.
What are the key properties of 2-amino-4-methylsulfanylbutanoic acid;1-sulfanylpropane-1,2,3-triol?
2-amino-4-methylsulfanylbutanoic acid;1-sulfanylpropane-1,2,3-triol has a molecular weight of 273.38 g/mol, XLogP of -1.26, 6 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-methylsulfanylbutanoic acid;1-sulfanylpropane-1,2,3-triol is sourced from PubChem (CID 163287214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).