2-amino-2-[2-(2-hydroxyethylsulfanyl)ethyl]-3-methylbutanoic acid

C9H19NO3S — CID 155294647

IUPAC2-amino-2-[2-(2-hydroxyethylsulfanyl)ethyl]-3-methylbutanoic acid
SMILESCC(C)C(N)(CCSCCO)C(=O)O
InChIInChI=1S/C9H19NO3S/c1-7(2)9(10,8(12)13)3-5-14-6-4-11/h7,11H,3-6,10H2,1-2H3,(H,12,13)
InChIKeyUZSOOAZGIZMRDV-UHFFFAOYSA-N
MW221.32 g/mol
LogP0.54
Rot. Bonds7

About 2-amino-2-[2-(2-hydroxyethylsulfanyl)ethyl]-3-methylbutanoic acid

2-amino-2-[2-(2-hydroxyethylsulfanyl)ethyl]-3-methylbutanoic acid (PubChem CID 155294647) has the molecular formula C9H19NO3S and a molecular weight of 221.32 g/mol. Its IUPAC name is 2-amino-2-[2-(2-hydroxyethylsulfanyl)ethyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-amino-2-[2-(2-hydroxyethylsulfanyl)ethyl]-3-methylbutanoic acid
PubChem CID155294647
Molecular FormulaC9H19NO3S
Molecular Weight221.32 g/mol
Exact Mass221.11
IUPAC Name2-amino-2-[2-(2-hydroxyethylsulfanyl)ethyl]-3-methylbutanoic acid
SMILESCC(C)C(N)(CCSCCO)C(=O)O
InChIInChI=1S/C9H19NO3S/c1-7(2)9(10,8(12)13)3-5-14-6-4-11/h7,11H,3-6,10H2,1-2H3,(H,12,13)
InChIKeyUZSOOAZGIZMRDV-UHFFFAOYSA-N
XLogP0.54
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.32
LogP ≤ 50.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-amino-2-[2-(2-hydroxyethylsulfanyl)ethyl]-3-methylbutanoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[2-(2-hydroxyethylsulfanyl)ethyl]-3-methylbutanoic acid?
The IUPAC name of 2-amino-2-[2-(2-hydroxyethylsulfanyl)ethyl]-3-methylbutanoic acid (CID 155294647) is 2-amino-2-[2-(2-hydroxyethylsulfanyl)ethyl]-3-methylbutanoic acid.
What is the SMILES notation for 2-amino-2-[2-(2-hydroxyethylsulfanyl)ethyl]-3-methylbutanoic acid?
The canonical SMILES for 2-amino-2-[2-(2-hydroxyethylsulfanyl)ethyl]-3-methylbutanoic acid is CC(C)C(N)(CCSCCO)C(=O)O.
What is the InChIKey of 2-amino-2-[2-(2-hydroxyethylsulfanyl)ethyl]-3-methylbutanoic acid?
The InChIKey is UZSOOAZGIZMRDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO3S/c1-7(2)9(10,8(12)13)3-5-14-6-4-11/h7,11H,3-6,10H2,1-2H3,(H,12,13).
What are the key properties of 2-amino-2-[2-(2-hydroxyethylsulfanyl)ethyl]-3-methylbutanoic acid?
2-amino-2-[2-(2-hydroxyethylsulfanyl)ethyl]-3-methylbutanoic acid has a molecular weight of 221.32 g/mol, XLogP of 0.54, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[2-(2-hydroxyethylsulfanyl)ethyl]-3-methylbutanoic acid is sourced from PubChem (CID 155294647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).