2-amino-4-(3-methylbut-3-enylsulfanyl)butanoic acid

C9H17NO2S — CID 114472697

IUPAC2-amino-4-(3-methylbut-3-enylsulfanyl)butanoic acid
SMILESC=C(C)CCSCCC(N)C(=O)O
InChIInChI=1S/C9H17NO2S/c1-7(2)3-5-13-6-4-8(10)9(11)12/h8H,1,3-6,10H2,2H3,(H,11,12)
InChIKeyYXQDLNDWARGLRV-UHFFFAOYSA-N
MW203.31 g/mol
LogP1.49
Rot. Bonds7

About 2-amino-4-(3-methylbut-3-enylsulfanyl)butanoic acid

2-amino-4-(3-methylbut-3-enylsulfanyl)butanoic acid (PubChem CID 114472697) has the molecular formula C9H17NO2S and a molecular weight of 203.31 g/mol. Its IUPAC name is 2-amino-4-(3-methylbut-3-enylsulfanyl)butanoic acid.

Molecular Properties

Compound Name2-amino-4-(3-methylbut-3-enylsulfanyl)butanoic acid
PubChem CID114472697
Molecular FormulaC9H17NO2S
Molecular Weight203.31 g/mol
Exact Mass203.10
IUPAC Name2-amino-4-(3-methylbut-3-enylsulfanyl)butanoic acid
SMILESC=C(C)CCSCCC(N)C(=O)O
InChIInChI=1S/C9H17NO2S/c1-7(2)3-5-13-6-4-8(10)9(11)12/h8H,1,3-6,10H2,2H3,(H,11,12)
InChIKeyYXQDLNDWARGLRV-UHFFFAOYSA-N
XLogP1.49
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.31
LogP ≤ 51.49
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'}

Analyze 2-amino-4-(3-methylbut-3-enylsulfanyl)butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-4-(3-amino-4-oxopentyl)sulfanylbutanoic acid
CID 159551936
2-amino-4-[3-(3-amino-3-carboxypropyl)sulfanylpropylsulfanyl]butanoic acid
CID 110192936
3-(3-methylbut-3-enylsulfanyl)propanoic acid
CID 114471335
(2S)-2-amino-4-(2-propan-2-ylsulfanylethylsulfanyl)butanoic acid
CID 134211967
(2S)-2-amino-4-(4-methylpentylsulfanyl)butanoic acid
CID 134212604
(2R)-2-amino-4-(hydroxymethylsulfanyl)butanoic acid
CID 87253525
2-(3-amino-3-carboxypropyl)sulfanylethylazanium chloride
CID 53461459
2-amino-4-[2-(carboxymethylsulfanyl)ethylsulfanyl]butanoic acid
CID 11622975
(2R)-2-amino-4-methylsulfanylbutanoic acid;2-methylprop-2-enamide
CID 175865110
2-amino-4-[(E)-but-2-enyl]sulfanylbutanoic acid
CID 60929267
2-amino-4-(2-methylsulfonylethylsulfanyl)butanoic acid
CID 60917450
6-(3-amino-3-carboxypropyl)sulfanylhexanoic acid
CID 11673234

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(3-methylbut-3-enylsulfanyl)butanoic acid?
The IUPAC name of 2-amino-4-(3-methylbut-3-enylsulfanyl)butanoic acid (CID 114472697) is 2-amino-4-(3-methylbut-3-enylsulfanyl)butanoic acid.
What is the SMILES notation for 2-amino-4-(3-methylbut-3-enylsulfanyl)butanoic acid?
The canonical SMILES for 2-amino-4-(3-methylbut-3-enylsulfanyl)butanoic acid is C=C(C)CCSCCC(N)C(=O)O.
What is the InChIKey of 2-amino-4-(3-methylbut-3-enylsulfanyl)butanoic acid?
The InChIKey is YXQDLNDWARGLRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2S/c1-7(2)3-5-13-6-4-8(10)9(11)12/h8H,1,3-6,10H2,2H3,(H,11,12).
What are the key properties of 2-amino-4-(3-methylbut-3-enylsulfanyl)butanoic acid?
2-amino-4-(3-methylbut-3-enylsulfanyl)butanoic acid has a molecular weight of 203.31 g/mol, XLogP of 1.49, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(3-methylbut-3-enylsulfanyl)butanoic acid is sourced from PubChem (CID 114472697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).