2-amino-4-[(E)-but-2-enyl]sulfanylbutanoic acid

C8H15NO2S — CID 60929267

IUPAC2-amino-4-[(E)-but-2-enyl]sulfanylbutanoic acid
SMILESC/C=C/CSCCC(N)C(=O)O
InChIInChI=1S/C8H15NO2S/c1-2-3-5-12-6-4-7(9)8(10)11/h2-3,7H,4-6,9H2,1H3,(H,10,11)/b3-2+
InChIKeyOZOKEBBUXFJRSO-NSCUHMNNSA-N
MW189.28 g/mol
LogP1.10
Rot. Bonds6

About 2-amino-4-[(E)-but-2-enyl]sulfanylbutanoic acid

2-amino-4-[(E)-but-2-enyl]sulfanylbutanoic acid (PubChem CID 60929267) has the molecular formula C8H15NO2S and a molecular weight of 189.28 g/mol. Its IUPAC name is 2-amino-4-[(E)-but-2-enyl]sulfanylbutanoic acid.

Molecular Properties

Compound Name2-amino-4-[(E)-but-2-enyl]sulfanylbutanoic acid
PubChem CID60929267
Molecular FormulaC8H15NO2S
Molecular Weight189.28 g/mol
Exact Mass189.08
IUPAC Name2-amino-4-[(E)-but-2-enyl]sulfanylbutanoic acid
SMILESC/C=C/CSCCC(N)C(=O)O
InChIInChI=1S/C8H15NO2S/c1-2-3-5-12-6-4-7(9)8(10)11/h2-3,7H,4-6,9H2,1H3,(H,10,11)/b3-2+
InChIKeyOZOKEBBUXFJRSO-NSCUHMNNSA-N
XLogP1.10
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.28
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

2-aminohept-5-enoic acid
CID 54178727
2-amino-4-(3-amino-4-oxopentyl)sulfanylbutanoic acid
CID 159551936
2-amino-4-(3-methylbut-3-enylsulfanyl)butanoic acid
CID 114472697
(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-methylsulfonylethylsulfanyl)butanoic acid
CID 60917450
2-[[(3S)-3-amino-3-carboxypropyl]sulfanylmethyl]propanedioic acid
CID 87535505
(2S)-2-amino-4-methylsulfanylbutanoic acid;formaldehyde
CID 161434008
(2S)-2-amino-4-ethylsulfanylbutanoic acid;(2S)-2-aminopentanoic acid
CID 122574248
(2S)-2-(15N)azanyl-4-(113C)methylsulfanylbutanoic acid
CID 131708710
(2S)-2-amino-4-methylsulfanylbutanoic acid
CID 6137
(Z,2S)-2-aminohex-4-enoic acid
CID 91998876

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[(E)-but-2-enyl]sulfanylbutanoic acid?
The IUPAC name of 2-amino-4-[(E)-but-2-enyl]sulfanylbutanoic acid (CID 60929267) is 2-amino-4-[(E)-but-2-enyl]sulfanylbutanoic acid.
What is the SMILES notation for 2-amino-4-[(E)-but-2-enyl]sulfanylbutanoic acid?
The canonical SMILES for 2-amino-4-[(E)-but-2-enyl]sulfanylbutanoic acid is C/C=C/CSCCC(N)C(=O)O.
What is the InChIKey of 2-amino-4-[(E)-but-2-enyl]sulfanylbutanoic acid?
The InChIKey is OZOKEBBUXFJRSO-NSCUHMNNSA-N. The full InChI is InChI=1S/C8H15NO2S/c1-2-3-5-12-6-4-7(9)8(10)11/h2-3,7H,4-6,9H2,1H3,(H,10,11)/b3-2+.
What are the key properties of 2-amino-4-[(E)-but-2-enyl]sulfanylbutanoic acid?
2-amino-4-[(E)-but-2-enyl]sulfanylbutanoic acid has a molecular weight of 189.28 g/mol, XLogP of 1.10, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[(E)-but-2-enyl]sulfanylbutanoic acid is sourced from PubChem (CID 60929267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).