(2S)-2-amino-4-methylsulfanylbutanoic acid;2-hydroxybenzoic acid

C12H17NO5S — CID 158995174

IUPAC(2S)-2-amino-4-methylsulfanylbutanoic acid;2-hydroxybenzoic acid
SMILESCSCC[C@H](N)C(=O)O.O=C(O)c1ccccc1O
InChIInChI=1S/C7H6O3.C5H11NO2S/c8-6-4-2-1-3-5(6)7(9)10;1-9-3-2-4(6)5(7)8/h1-4,8H,(H,9,10);4H,2-3,6H2,1H3,(H,7,8)/t;4-/m.0/s1
InChIKeyJQQPOQMWUDGVBF-VWMHFEHESA-N
MW287.34 g/mol
LogP1.24
Rot. Bonds5

About (2S)-2-amino-4-methylsulfanylbutanoic acid;2-hydroxybenzoic acid

(2S)-2-amino-4-methylsulfanylbutanoic acid;2-hydroxybenzoic acid (PubChem CID 158995174) has the molecular formula C12H17NO5S and a molecular weight of 287.34 g/mol. Its IUPAC name is (2S)-2-amino-4-methylsulfanylbutanoic acid;2-hydroxybenzoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-methylsulfanylbutanoic acid;2-hydroxybenzoic acid
PubChem CID158995174
Molecular FormulaC12H17NO5S
Molecular Weight287.34 g/mol
Exact Mass287.08
IUPAC Name(2S)-2-amino-4-methylsulfanylbutanoic acid;2-hydroxybenzoic acid
SMILESCSCC[C@H](N)C(=O)O.O=C(O)c1ccccc1O
InChIInChI=1S/C7H6O3.C5H11NO2S/c8-6-4-2-1-3-5(6)7(9)10;1-9-3-2-4(6)5(7)8/h1-4,8H,(H,9,10);4H,2-3,6H2,1H3,(H,7,8)/t;4-/m.0/s1
InChIKeyJQQPOQMWUDGVBF-VWMHFEHESA-N
XLogP1.24
TPSA120.85 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 51.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-amino-4-sulfanylbutanoic acid;2-hydroxybenzoic acid
CID 158324886
2-amino-4-methylsulfanylbutanoic acid;(2S)-2-amino-3-phenylpropanoic acid
CID 158339063
bis(2-amino-4-methylsulfanylbutanoic acid);diphenyltin
CID 10531078
(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-(113C)methylsulfanylbutanoic acid
CID 15556496
2-amino-4-methylsulfanylbutanoic acid
CID 876
(2S)-2-amino-3-hydroxypropanoic acid;2-hydroxybenzoic acid
CID 157145146
2-amino-3-hydroxypropanoic acid;2-hydroxybenzoic acid
CID 70187376
(2S)-2-amino-4-methylsulfanylbutanoic acid;phenylmethanethiol
CID 87560055
(2S)-2-amino-4-methylsulfanylbutanoic acid;molybdenum
CID 174796438

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-methylsulfanylbutanoic acid;2-hydroxybenzoic acid?
The IUPAC name of (2S)-2-amino-4-methylsulfanylbutanoic acid;2-hydroxybenzoic acid (CID 158995174) is (2S)-2-amino-4-methylsulfanylbutanoic acid;2-hydroxybenzoic acid.
What is the SMILES notation for (2S)-2-amino-4-methylsulfanylbutanoic acid;2-hydroxybenzoic acid?
The canonical SMILES for (2S)-2-amino-4-methylsulfanylbutanoic acid;2-hydroxybenzoic acid is CSCC[C@H](N)C(=O)O.O=C(O)c1ccccc1O.
What is the InChIKey of (2S)-2-amino-4-methylsulfanylbutanoic acid;2-hydroxybenzoic acid?
The InChIKey is JQQPOQMWUDGVBF-VWMHFEHESA-N. The full InChI is InChI=1S/C7H6O3.C5H11NO2S/c8-6-4-2-1-3-5(6)7(9)10;1-9-3-2-4(6)5(7)8/h1-4,8H,(H,9,10);4H,2-3,6H2,1H3,(H,7,8)/t;4-/m.0/s1.
What are the key properties of (2S)-2-amino-4-methylsulfanylbutanoic acid;2-hydroxybenzoic acid?
(2S)-2-amino-4-methylsulfanylbutanoic acid;2-hydroxybenzoic acid has a molecular weight of 287.34 g/mol, XLogP of 1.24, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-methylsulfanylbutanoic acid;2-hydroxybenzoic acid is sourced from PubChem (CID 158995174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).