(2S)-2-amino-4-(prop-2-enylsulfonylmethylsulfanyl)butanoic acid

C8H15NO4S2 — CID 174396120

IUPAC(2S)-2-amino-4-(prop-2-enylsulfonylmethylsulfanyl)butanoic acid
SMILESC=CCS(=O)(=O)CSCC[C@H](N)C(=O)O
InChIInChI=1S/C8H15NO4S2/c1-2-5-15(12,13)6-14-4-3-7(9)8(10)11/h2,7H,1,3-6,9H2,(H,10,11)/t7-/m0/s1
InChIKeyFGSIXRWUIIWYDT-ZETCQYMHSA-N
MW253.34 g/mol
LogP0.08
Rot. Bonds8

About (2S)-2-amino-4-(prop-2-enylsulfonylmethylsulfanyl)butanoic acid

(2S)-2-amino-4-(prop-2-enylsulfonylmethylsulfanyl)butanoic acid (PubChem CID 174396120) has the molecular formula C8H15NO4S2 and a molecular weight of 253.34 g/mol. Its IUPAC name is (2S)-2-amino-4-(prop-2-enylsulfonylmethylsulfanyl)butanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-(prop-2-enylsulfonylmethylsulfanyl)butanoic acid
PubChem CID174396120
Molecular FormulaC8H15NO4S2
Molecular Weight253.34 g/mol
Exact Mass253.04
IUPAC Name(2S)-2-amino-4-(prop-2-enylsulfonylmethylsulfanyl)butanoic acid
SMILESC=CCS(=O)(=O)CSCC[C@H](N)C(=O)O
InChIInChI=1S/C8H15NO4S2/c1-2-5-15(12,13)6-14-4-3-7(9)8(10)11/h2,7H,1,3-6,9H2,(H,10,11)/t7-/m0/s1
InChIKeyFGSIXRWUIIWYDT-ZETCQYMHSA-N
XLogP0.08
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 50.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-amino-4-(hydroxymethylsulfanyl)butanoic acid
CID 87253525
2-amino-4-[3-(3-amino-3-carboxypropyl)sulfanylpropylsulfanyl]butanoic acid
CID 110192936
2-amino-4-[2-[bis(prop-2-enyl)amino]-2-oxoethyl]sulfanylbutanoic acid
CID 54933473
2-amino-4-methylsulfanylbutanoic acid;sulfuric acid
CID 18780207
(2S)-2-amino-4-methylsulfanylbutanoic acid;prop-2-enamide
CID 87308343
2-amino-4-(2-methylsulfonylethylsulfanyl)butanoic acid
CID 60917450
(2S)-2-amino-4-methylsulfanylbutanoic acid;ethene
CID 88715356
2-amino-4-(3-amino-4-oxopentyl)sulfanylbutanoic acid
CID 159551936
(2S)-2-amino-4-methylsulfanylbutanoic acid;formaldehyde
CID 161434008
2-[[(3S)-3-amino-3-carboxypropyl]sulfanylmethyl]propanedioic acid
CID 87535505
(2S)-2-amino-4-ethylsulfanylbutanoic acid;(2S)-2-aminopentanoic acid
CID 122574248
(2S)-2-(15N)azanyl-4-(113C)methylsulfanylbutanoic acid
CID 131708710

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-(prop-2-enylsulfonylmethylsulfanyl)butanoic acid?
The IUPAC name of (2S)-2-amino-4-(prop-2-enylsulfonylmethylsulfanyl)butanoic acid (CID 174396120) is (2S)-2-amino-4-(prop-2-enylsulfonylmethylsulfanyl)butanoic acid.
What is the SMILES notation for (2S)-2-amino-4-(prop-2-enylsulfonylmethylsulfanyl)butanoic acid?
The canonical SMILES for (2S)-2-amino-4-(prop-2-enylsulfonylmethylsulfanyl)butanoic acid is C=CCS(=O)(=O)CSCC[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-4-(prop-2-enylsulfonylmethylsulfanyl)butanoic acid?
The InChIKey is FGSIXRWUIIWYDT-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H15NO4S2/c1-2-5-15(12,13)6-14-4-3-7(9)8(10)11/h2,7H,1,3-6,9H2,(H,10,11)/t7-/m0/s1.
What are the key properties of (2S)-2-amino-4-(prop-2-enylsulfonylmethylsulfanyl)butanoic acid?
(2S)-2-amino-4-(prop-2-enylsulfonylmethylsulfanyl)butanoic acid has a molecular weight of 253.34 g/mol, XLogP of 0.08, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-(prop-2-enylsulfonylmethylsulfanyl)butanoic acid is sourced from PubChem (CID 174396120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).