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

C6H16N4O2S — CID 157213909

IUPAC(2S)-2-amino-4-methylsulfanylbutanoic acid;guanidine
SMILESCSCC[C@H](N)C(=O)O.[H]N=C(N)N
InChIInChI=1S/C5H11NO2S.CH5N3/c1-9-3-2-4(6)5(7)8;2-1(3)4/h4H,2-3,6H2,1H3,(H,7,8);(H5,2,3,4)/t4-;/m0./s1
InChIKeyASEVGGLHGDYDRS-WCCKRBBISA-N
MW208.29 g/mol
LogP-1.01
Rot. Bonds4

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

(2S)-2-amino-4-methylsulfanylbutanoic acid;guanidine (PubChem CID 157213909) has the molecular formula C6H16N4O2S and a molecular weight of 208.29 g/mol. Its IUPAC name is (2S)-2-amino-4-methylsulfanylbutanoic acid;guanidine.

Molecular Properties

Compound Name(2S)-2-amino-4-methylsulfanylbutanoic acid;guanidine
PubChem CID157213909
Molecular FormulaC6H16N4O2S
Molecular Weight208.29 g/mol
Exact Mass208.10
IUPAC Name(2S)-2-amino-4-methylsulfanylbutanoic acid;guanidine
SMILESCSCC[C@H](N)C(=O)O.[H]N=C(N)N
InChIInChI=1S/C5H11NO2S.CH5N3/c1-9-3-2-4(6)5(7)8;2-1(3)4/h4H,2-3,6H2,1H3,(H,7,8);(H5,2,3,4)/t4-;/m0./s1
InChIKeyASEVGGLHGDYDRS-WCCKRBBISA-N
XLogP-1.01
TPSA139.21 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.29
LogP ≤ 5-1.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(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-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
(2S)-2-amino-4-methylsulfanylbutanoic acid;formaldehyde
CID 161434008
2-amino-4-methylsulfanylbutanoic acid;sulfane;hydrate
CID 174389151
(2S)-2-amino-4-methylsulfanylbutanoic acid;ethene
CID 88715356

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-methylsulfanylbutanoic acid;guanidine?
The IUPAC name of (2S)-2-amino-4-methylsulfanylbutanoic acid;guanidine (CID 157213909) is (2S)-2-amino-4-methylsulfanylbutanoic acid;guanidine.
What is the SMILES notation for (2S)-2-amino-4-methylsulfanylbutanoic acid;guanidine?
The canonical SMILES for (2S)-2-amino-4-methylsulfanylbutanoic acid;guanidine is CSCC[C@H](N)C(=O)O.[H]N=C(N)N.
What is the InChIKey of (2S)-2-amino-4-methylsulfanylbutanoic acid;guanidine?
The InChIKey is ASEVGGLHGDYDRS-WCCKRBBISA-N. The full InChI is InChI=1S/C5H11NO2S.CH5N3/c1-9-3-2-4(6)5(7)8;2-1(3)4/h4H,2-3,6H2,1H3,(H,7,8);(H5,2,3,4)/t4-;/m0./s1.
What are the key properties of (2S)-2-amino-4-methylsulfanylbutanoic acid;guanidine?
(2S)-2-amino-4-methylsulfanylbutanoic acid;guanidine has a molecular weight of 208.29 g/mol, XLogP of -1.01, 4 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-methylsulfanylbutanoic acid;guanidine is sourced from PubChem (CID 157213909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).