bis(2-amino-4-methylsulfanylbutanoic acid);2-amino-3-sulfanylpropanoic acid

C13H29N3O6S3 — CID 166790626

IUPACbis(2-amino-4-methylsulfanylbutanoic acid);2-amino-3-sulfanylpropanoic acid
SMILESCSCCC(N)C(=O)O.CSCCC(N)C(=O)O.NC(CS)C(=O)O
InChIInChI=1S/2C5H11NO2S.C3H7NO2S/c2*1-9-3-2-4(6)5(7)8;4-2(1-7)3(5)6/h2*4H,2-3,6H2,1H3,(H,7,8);2,7H,1,4H2,(H,5,6)
InChIKeyZSMNBVCJWNSYKB-UHFFFAOYSA-N
MW419.59 g/mol
LogP-0.37
Rot. Bonds10

About bis(2-amino-4-methylsulfanylbutanoic acid);2-amino-3-sulfanylpropanoic acid

bis(2-amino-4-methylsulfanylbutanoic acid);2-amino-3-sulfanylpropanoic acid (PubChem CID 166790626) has the molecular formula C13H29N3O6S3 and a molecular weight of 419.59 g/mol. Its IUPAC name is bis(2-amino-4-methylsulfanylbutanoic acid);2-amino-3-sulfanylpropanoic acid.

Molecular Properties

Compound Namebis(2-amino-4-methylsulfanylbutanoic acid);2-amino-3-sulfanylpropanoic acid
PubChem CID166790626
Molecular FormulaC13H29N3O6S3
Molecular Weight419.59 g/mol
Exact Mass419.12
IUPAC Namebis(2-amino-4-methylsulfanylbutanoic acid);2-amino-3-sulfanylpropanoic acid
SMILESCSCCC(N)C(=O)O.CSCCC(N)C(=O)O.NC(CS)C(=O)O
InChIInChI=1S/2C5H11NO2S.C3H7NO2S/c2*1-9-3-2-4(6)5(7)8;4-2(1-7)3(5)6/h2*4H,2-3,6H2,1H3,(H,7,8);2,7H,1,4H2,(H,5,6)
InChIKeyZSMNBVCJWNSYKB-UHFFFAOYSA-N
XLogP-0.37
TPSA189.96 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.59
LogP ≤ 5-0.37
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-amino-3-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]propanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid;(2R)-2-amino-3-sulfanylpropanoic acid;zinc
CID 173395299
(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
(2S)-2-(15N)azanyl-4-(113C)methylsulfanylbutanoic acid
CID 131708710
2-amino-4-methylsulfanylbutanoic acid
CID 876
2-amino-4-methylsulfanylbutanoic acid;2-amino-3-sulfanylpropanoic acid;methane;methanethiol;methanethione;sulfane;yttrium
CID 158549853
bis((2S)-2-amino-4-methylsulfanylbutanoic acid);(2S)-2-amino-4-sulfanylbutanoic acid
CID 88879582
(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

Frequently Asked Questions

What is the IUPAC name of bis(2-amino-4-methylsulfanylbutanoic acid);2-amino-3-sulfanylpropanoic acid?
The IUPAC name of bis(2-amino-4-methylsulfanylbutanoic acid);2-amino-3-sulfanylpropanoic acid (CID 166790626) is bis(2-amino-4-methylsulfanylbutanoic acid);2-amino-3-sulfanylpropanoic acid.
What is the SMILES notation for bis(2-amino-4-methylsulfanylbutanoic acid);2-amino-3-sulfanylpropanoic acid?
The canonical SMILES for bis(2-amino-4-methylsulfanylbutanoic acid);2-amino-3-sulfanylpropanoic acid is CSCCC(N)C(=O)O.CSCCC(N)C(=O)O.NC(CS)C(=O)O.
What is the InChIKey of bis(2-amino-4-methylsulfanylbutanoic acid);2-amino-3-sulfanylpropanoic acid?
The InChIKey is ZSMNBVCJWNSYKB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C5H11NO2S.C3H7NO2S/c2*1-9-3-2-4(6)5(7)8;4-2(1-7)3(5)6/h2*4H,2-3,6H2,1H3,(H,7,8);2,7H,1,4H2,(H,5,6).
What are the key properties of bis(2-amino-4-methylsulfanylbutanoic acid);2-amino-3-sulfanylpropanoic acid?
bis(2-amino-4-methylsulfanylbutanoic acid);2-amino-3-sulfanylpropanoic acid has a molecular weight of 419.59 g/mol, XLogP of -0.37, 10 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-amino-4-methylsulfanylbutanoic acid);2-amino-3-sulfanylpropanoic acid is sourced from PubChem (CID 166790626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).