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

C6H11NO4SZn — CID 174928260

IUPAC(2S)-2-(carboxyamino)-4-methylsulfanylbutanoic acid;zinc
SMILESCSCC[C@H](NC(=O)O)C(=O)O.[Zn]
InChIInChI=1S/C6H11NO4S.Zn/c1-12-3-2-4(5(8)9)7-6(10)11;/h4,7H,2-3H2,1H3,(H,8,9)(H,10,11);/t4-;/m0./s1
InChIKeyRDXBREFFBVCADE-WCCKRBBISA-N
MW258.61 g/mol
LogP0.46
Rot. Bonds5

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

(2S)-2-(carboxyamino)-4-methylsulfanylbutanoic acid;zinc (PubChem CID 174928260) has the molecular formula C6H11NO4SZn and a molecular weight of 258.61 g/mol. Its IUPAC name is (2S)-2-(carboxyamino)-4-methylsulfanylbutanoic acid;zinc.

Molecular Properties

Compound Name(2S)-2-(carboxyamino)-4-methylsulfanylbutanoic acid;zinc
PubChem CID174928260
Molecular FormulaC6H11NO4SZn
Molecular Weight258.61 g/mol
Exact Mass256.97
IUPAC Name(2S)-2-(carboxyamino)-4-methylsulfanylbutanoic acid;zinc
SMILESCSCC[C@H](NC(=O)O)C(=O)O.[Zn]
InChIInChI=1S/C6H11NO4S.Zn/c1-12-3-2-4(5(8)9)7-6(10)11;/h4,7H,2-3H2,1H3,(H,8,9)(H,10,11);/t4-;/m0./s1
InChIKeyRDXBREFFBVCADE-WCCKRBBISA-N
XLogP0.46
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.61
LogP ≤ 50.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(2-hydroxyacetyl)amino]-4-methylsulfanylbutanoic acid
CID 162512834
(2R)-2-acetamido-4-methylsulfanylbutanoic acid
CID 6991987
CID 170843089
CID 170843089
(2R)-2-[(2,2-dichloroacetyl)amino]-4-methylsulfanylbutanoic acid
CID 98566367
2-(dithiocarboxyamino)-4-methylsulfanylbutanoic acid
CID 71572902
(2R)-2-[[6-[[(1R)-1-carboxy-3-methylsulfanylpropyl]amino]-6-oxohexanoyl]amino]-4-methylsulfanylbutanoic acid
CID 40571539
(2S)-2-[(2-bromoacetyl)amino]-4-methylsulfanylbutanoic acid
CID 131851039
(2R)-2-[(2,2-difluoroacetyl)amino]-4-methylsulfanylbutanoic acid
CID 103513482
(2S)-2-(methylamino)-4-methylsulfanylbutanoic acid
CID 6451891
4-methylsulfanyl-2-(oxidoamino)butanoic acid
CID 22493019
(2S)-2-(hydroxymethylamino)-4-methylsulfanylbutanoic acid;zinc
CID 174699111
(2S)-2-[(2-acetamido-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoic acid
CID 161310625

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(carboxyamino)-4-methylsulfanylbutanoic acid;zinc?
The IUPAC name of (2S)-2-(carboxyamino)-4-methylsulfanylbutanoic acid;zinc (CID 174928260) is (2S)-2-(carboxyamino)-4-methylsulfanylbutanoic acid;zinc.
What is the SMILES notation for (2S)-2-(carboxyamino)-4-methylsulfanylbutanoic acid;zinc?
The canonical SMILES for (2S)-2-(carboxyamino)-4-methylsulfanylbutanoic acid;zinc is CSCC[C@H](NC(=O)O)C(=O)O.[Zn].
What is the InChIKey of (2S)-2-(carboxyamino)-4-methylsulfanylbutanoic acid;zinc?
The InChIKey is RDXBREFFBVCADE-WCCKRBBISA-N. The full InChI is InChI=1S/C6H11NO4S.Zn/c1-12-3-2-4(5(8)9)7-6(10)11;/h4,7H,2-3H2,1H3,(H,8,9)(H,10,11);/t4-;/m0./s1.
What are the key properties of (2S)-2-(carboxyamino)-4-methylsulfanylbutanoic acid;zinc?
(2S)-2-(carboxyamino)-4-methylsulfanylbutanoic acid;zinc has a molecular weight of 258.61 g/mol, XLogP of 0.46, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(carboxyamino)-4-methylsulfanylbutanoic acid;zinc is sourced from PubChem (CID 174928260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).