bis((2S)-2-amino-4-methylsulfanylbutanoic acid);azane;sulfur monoxide;hydrochloride

C10H26ClN3O5S3 — CID 175409556

IUPACbis((2S)-2-amino-4-methylsulfanylbutanoic acid);azane;sulfur monoxide;hydrochloride
SMILESCSCC[C@H](N)C(=O)O.CSCC[C@H](N)C(=O)O.Cl.N.O=S
InChIInChI=1S/2C5H11NO2S.ClH.H3N.OS/c2*1-9-3-2-4(6)5(7)8;;;1-2/h2*4H,2-3,6H2,1H3,(H,7,8);1H;1H3;/t2*4-;;;/m00.../s1
InChIKeyZRZWHLMOMZWHOK-QDILMJESSA-N
MW399.99 g/mol
LogP0.55
Rot. Bonds8

About bis((2S)-2-amino-4-methylsulfanylbutanoic acid);azane;sulfur monoxide;hydrochloride

bis((2S)-2-amino-4-methylsulfanylbutanoic acid);azane;sulfur monoxide;hydrochloride (PubChem CID 175409556) has the molecular formula C10H26ClN3O5S3 and a molecular weight of 399.99 g/mol. Its IUPAC name is bis((2S)-2-amino-4-methylsulfanylbutanoic acid);azane;sulfur monoxide;hydrochloride.

Molecular Properties

Compound Namebis((2S)-2-amino-4-methylsulfanylbutanoic acid);azane;sulfur monoxide;hydrochloride
PubChem CID175409556
Molecular FormulaC10H26ClN3O5S3
Molecular Weight399.99 g/mol
Exact Mass399.07
IUPAC Namebis((2S)-2-amino-4-methylsulfanylbutanoic acid);azane;sulfur monoxide;hydrochloride
SMILESCSCC[C@H](N)C(=O)O.CSCC[C@H](N)C(=O)O.Cl.N.O=S
InChIInChI=1S/2C5H11NO2S.ClH.H3N.OS/c2*1-9-3-2-4(6)5(7)8;;;1-2/h2*4H,2-3,6H2,1H3,(H,7,8);1H;1H3;/t2*4-;;;/m00.../s1
InChIKeyZRZWHLMOMZWHOK-QDILMJESSA-N
XLogP0.55
TPSA178.71 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.99
LogP ≤ 50.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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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 bis((2S)-2-amino-4-methylsulfanylbutanoic acid);azane;sulfur monoxide;hydrochloride?
The IUPAC name of bis((2S)-2-amino-4-methylsulfanylbutanoic acid);azane;sulfur monoxide;hydrochloride (CID 175409556) is bis((2S)-2-amino-4-methylsulfanylbutanoic acid);azane;sulfur monoxide;hydrochloride.
What is the SMILES notation for bis((2S)-2-amino-4-methylsulfanylbutanoic acid);azane;sulfur monoxide;hydrochloride?
The canonical SMILES for bis((2S)-2-amino-4-methylsulfanylbutanoic acid);azane;sulfur monoxide;hydrochloride is CSCC[C@H](N)C(=O)O.CSCC[C@H](N)C(=O)O.Cl.N.O=S.
What is the InChIKey of bis((2S)-2-amino-4-methylsulfanylbutanoic acid);azane;sulfur monoxide;hydrochloride?
The InChIKey is ZRZWHLMOMZWHOK-QDILMJESSA-N. The full InChI is InChI=1S/2C5H11NO2S.ClH.H3N.OS/c2*1-9-3-2-4(6)5(7)8;;;1-2/h2*4H,2-3,6H2,1H3,(H,7,8);1H;1H3;/t2*4-;;;/m00.../s1.
What are the key properties of bis((2S)-2-amino-4-methylsulfanylbutanoic acid);azane;sulfur monoxide;hydrochloride?
bis((2S)-2-amino-4-methylsulfanylbutanoic acid);azane;sulfur monoxide;hydrochloride has a molecular weight of 399.99 g/mol, XLogP of 0.55, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis((2S)-2-amino-4-methylsulfanylbutanoic acid);azane;sulfur monoxide;hydrochloride is sourced from PubChem (CID 175409556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).