(2S)-4-methylsulfanyl-2-[2-(2-sulfoethyl)hydrazinyl]butanoic acid

C7H16N2O5S2 — CID 175760492

IUPAC(2S)-4-methylsulfanyl-2-[2-(2-sulfoethyl)hydrazinyl]butanoic acid
SMILESCSCC[C@H](NNCCS(=O)(=O)O)C(=O)O
InChIInChI=1S/C7H16N2O5S2/c1-15-4-2-6(7(10)11)9-8-3-5-16(12,13)14/h6,8-9H,2-5H2,1H3,(H,10,11)(H,12,13,14)/t6-/m0/s1
InChIKeyMPPXKNGUMKJJRE-LURJTMIESA-N
MW272.35 g/mol
LogP-0.83
Rot. Bonds9

About (2S)-4-methylsulfanyl-2-[2-(2-sulfoethyl)hydrazinyl]butanoic acid

(2S)-4-methylsulfanyl-2-[2-(2-sulfoethyl)hydrazinyl]butanoic acid (PubChem CID 175760492) has the molecular formula C7H16N2O5S2 and a molecular weight of 272.35 g/mol. Its IUPAC name is (2S)-4-methylsulfanyl-2-[2-(2-sulfoethyl)hydrazinyl]butanoic acid.

Molecular Properties

Compound Name(2S)-4-methylsulfanyl-2-[2-(2-sulfoethyl)hydrazinyl]butanoic acid
PubChem CID175760492
Molecular FormulaC7H16N2O5S2
Molecular Weight272.35 g/mol
Exact Mass272.05
IUPAC Name(2S)-4-methylsulfanyl-2-[2-(2-sulfoethyl)hydrazinyl]butanoic acid
SMILESCSCC[C@H](NNCCS(=O)(=O)O)C(=O)O
InChIInChI=1S/C7H16N2O5S2/c1-15-4-2-6(7(10)11)9-8-3-5-16(12,13)14/h6,8-9H,2-5H2,1H3,(H,10,11)(H,12,13,14)/t6-/m0/s1
InChIKeyMPPXKNGUMKJJRE-LURJTMIESA-N
XLogP-0.83
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 5-0.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-[2-[(1S)-1-carboxy-3-methylsulfanylpropyl]hydrazinyl]hex-5-ynoic acid
CID 175868828
(2S)-2-(carboxyamino)-4-methylsulfanylbutanoic acid;zinc
CID 174928260
2-(ethylsulfonylamino)-4-methylsulfanylbutanoic acid
CID 4961765
4-methylsulfanyl-2-(oxidoamino)butanoic acid
CID 22493019
(2S)-2-(methylamino)-4-methylsulfanylbutanoic acid
CID 6451891
(2S)-2-[[(1S)-1-carboxy-3-methylsulfanylpropyl]sulfinamoylamino]-4-methylsulfanylbutanoic acid
CID 88722739
(2S)-2-(hydroxymethylamino)-4-methylsulfanylbutanoic acid;zinc
CID 174699111
(2S)-4-methylsulfanyl-2-(methylsulfanylamino)butanoic acid
CID 54567082
2-(hydroxyamino)-4-methylsulfanylbutanoic acid;nickel
CID 174611803
(2S)-2-[(2-hydroxyacetyl)amino]-4-methylsulfanylbutanoic acid
CID 162512834
(2R)-2-acetamido-4-methylsulfanylbutanoic acid
CID 6991987
(2R)-4-methylsulfanyl-2-(3-methylsulfonylpropylcarbamoylamino)butanoic acid
CID 104910172

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methylsulfanyl-2-[2-(2-sulfoethyl)hydrazinyl]butanoic acid?
The IUPAC name of (2S)-4-methylsulfanyl-2-[2-(2-sulfoethyl)hydrazinyl]butanoic acid (CID 175760492) is (2S)-4-methylsulfanyl-2-[2-(2-sulfoethyl)hydrazinyl]butanoic acid.
What is the SMILES notation for (2S)-4-methylsulfanyl-2-[2-(2-sulfoethyl)hydrazinyl]butanoic acid?
The canonical SMILES for (2S)-4-methylsulfanyl-2-[2-(2-sulfoethyl)hydrazinyl]butanoic acid is CSCC[C@H](NNCCS(=O)(=O)O)C(=O)O.
What is the InChIKey of (2S)-4-methylsulfanyl-2-[2-(2-sulfoethyl)hydrazinyl]butanoic acid?
The InChIKey is MPPXKNGUMKJJRE-LURJTMIESA-N. The full InChI is InChI=1S/C7H16N2O5S2/c1-15-4-2-6(7(10)11)9-8-3-5-16(12,13)14/h6,8-9H,2-5H2,1H3,(H,10,11)(H,12,13,14)/t6-/m0/s1.
What are the key properties of (2S)-4-methylsulfanyl-2-[2-(2-sulfoethyl)hydrazinyl]butanoic acid?
(2S)-4-methylsulfanyl-2-[2-(2-sulfoethyl)hydrazinyl]butanoic acid has a molecular weight of 272.35 g/mol, XLogP of -0.83, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methylsulfanyl-2-[2-(2-sulfoethyl)hydrazinyl]butanoic acid is sourced from PubChem (CID 175760492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).