(2S)-2-(hydroxymethylamino)-4-methylsulfanylbutanoic acid;zinc

C6H13NO3SZn — CID 174699111

IUPAC(2S)-2-(hydroxymethylamino)-4-methylsulfanylbutanoic acid;zinc
SMILESCSCC[C@H](NCO)C(=O)O.[Zn]
InChIInChI=1S/C6H13NO3S.Zn/c1-11-3-2-5(6(9)10)7-4-8;/h5,7-8H,2-4H2,1H3,(H,9,10);/t5-;/m0./s1
InChIKeyBYGCFWKYGXMGOP-JEDNCBNOSA-N
MW244.63 g/mol
LogP-0.27
Rot. Bonds6

About (2S)-2-(hydroxymethylamino)-4-methylsulfanylbutanoic acid;zinc

(2S)-2-(hydroxymethylamino)-4-methylsulfanylbutanoic acid;zinc (PubChem CID 174699111) has the molecular formula C6H13NO3SZn and a molecular weight of 244.63 g/mol. Its IUPAC name is (2S)-2-(hydroxymethylamino)-4-methylsulfanylbutanoic acid;zinc.

Molecular Properties

Compound Name(2S)-2-(hydroxymethylamino)-4-methylsulfanylbutanoic acid;zinc
PubChem CID174699111
Molecular FormulaC6H13NO3SZn
Molecular Weight244.63 g/mol
Exact Mass242.99
IUPAC Name(2S)-2-(hydroxymethylamino)-4-methylsulfanylbutanoic acid;zinc
SMILESCSCC[C@H](NCO)C(=O)O.[Zn]
InChIInChI=1S/C6H13NO3S.Zn/c1-11-3-2-5(6(9)10)7-4-8;/h5,7-8H,2-4H2,1H3,(H,9,10);/t5-;/m0./s1
InChIKeyBYGCFWKYGXMGOP-JEDNCBNOSA-N
XLogP-0.27
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.63
LogP ≤ 5-0.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(2-hydroxyacetyl)amino]-4-methylsulfanylbutanoic acid
CID 162512834
(2S)-2-(carboxyamino)-4-methylsulfanylbutanoic acid;zinc
CID 174928260
4-methylsulfanyl-2-(oxidoamino)butanoic acid
CID 22493019
(2S)-2-(methylamino)-4-methylsulfanylbutanoic acid
CID 6451891
(2S)-4-methylsulfanyl-2-(methylsulfanylamino)butanoic acid
CID 54567082
2-(hydroxyamino)-4-methylsulfanylbutanoic acid;nickel
CID 174611803
2-(2-methoxyethylamino)-4-methylsulfanylbutanoic acid
CID 62541222
(2S)-4-methylsulfanyl-2-(phenacylamino)butanoic acid
CID 22811813
(2R)-2-acetamido-4-methylsulfanylbutanoic acid
CID 6991987
(2S)-2-(2-cyanoethylamino)-4-methylsulfanylbutanoic acid
CID 54033241
(2S)-2-(methoxyamino)-4-methylsulfanylbutanoic acid
CID 154085553
(2S)-2-[[(1S)-1-carboxy-3-methylsulfanylpropyl]sulfinamoylamino]-4-methylsulfanylbutanoic acid
CID 88722739

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(hydroxymethylamino)-4-methylsulfanylbutanoic acid;zinc?
The IUPAC name of (2S)-2-(hydroxymethylamino)-4-methylsulfanylbutanoic acid;zinc (CID 174699111) is (2S)-2-(hydroxymethylamino)-4-methylsulfanylbutanoic acid;zinc.
What is the SMILES notation for (2S)-2-(hydroxymethylamino)-4-methylsulfanylbutanoic acid;zinc?
The canonical SMILES for (2S)-2-(hydroxymethylamino)-4-methylsulfanylbutanoic acid;zinc is CSCC[C@H](NCO)C(=O)O.[Zn].
What is the InChIKey of (2S)-2-(hydroxymethylamino)-4-methylsulfanylbutanoic acid;zinc?
The InChIKey is BYGCFWKYGXMGOP-JEDNCBNOSA-N. The full InChI is InChI=1S/C6H13NO3S.Zn/c1-11-3-2-5(6(9)10)7-4-8;/h5,7-8H,2-4H2,1H3,(H,9,10);/t5-;/m0./s1.
What are the key properties of (2S)-2-(hydroxymethylamino)-4-methylsulfanylbutanoic acid;zinc?
(2S)-2-(hydroxymethylamino)-4-methylsulfanylbutanoic acid;zinc has a molecular weight of 244.63 g/mol, XLogP of -0.27, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(hydroxymethylamino)-4-methylsulfanylbutanoic acid;zinc is sourced from PubChem (CID 174699111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).