2-amino-3-[2-[2-amino-2-(3-hydroxyoxiran-2-yl)ethyl]sulfanylcyclobutyl]sulfanylpropanoic acid

C11H20N2O4S2 — CID 134594490

IUPAC2-amino-3-[2-[2-amino-2-(3-hydroxyoxiran-2-yl)ethyl]sulfanylcyclobutyl]sulfanylpropanoic acid
SMILESNC(CSC1CCC1SCC(N)C1OC1O)C(=O)O
InChIInChI=1S/C11H20N2O4S2/c12-5(9-11(16)17-9)3-18-7-1-2-8(7)19-4-6(13)10(14)15/h5-9,11,16H,1-4,12-13H2,(H,14,15)
InChIKeyXAEXQHIBYTWIAE-UHFFFAOYSA-N
MW308.43 g/mol
LogP-0.56
Rot. Bonds8

About 2-amino-3-[2-[2-amino-2-(3-hydroxyoxiran-2-yl)ethyl]sulfanylcyclobutyl]sulfanylpropanoic acid

2-amino-3-[2-[2-amino-2-(3-hydroxyoxiran-2-yl)ethyl]sulfanylcyclobutyl]sulfanylpropanoic acid (PubChem CID 134594490) has the molecular formula C11H20N2O4S2 and a molecular weight of 308.43 g/mol. Its IUPAC name is 2-amino-3-[2-[2-amino-2-(3-hydroxyoxiran-2-yl)ethyl]sulfanylcyclobutyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-amino-3-[2-[2-amino-2-(3-hydroxyoxiran-2-yl)ethyl]sulfanylcyclobutyl]sulfanylpropanoic acid
PubChem CID134594490
Molecular FormulaC11H20N2O4S2
Molecular Weight308.43 g/mol
Exact Mass308.09
IUPAC Name2-amino-3-[2-[2-amino-2-(3-hydroxyoxiran-2-yl)ethyl]sulfanylcyclobutyl]sulfanylpropanoic acid
SMILESNC(CSC1CCC1SCC(N)C1OC1O)C(=O)O
InChIInChI=1S/C11H20N2O4S2/c12-5(9-11(16)17-9)3-18-7-1-2-8(7)19-4-6(13)10(14)15/h5-9,11,16H,1-4,12-13H2,(H,14,15)
InChIKeyXAEXQHIBYTWIAE-UHFFFAOYSA-N
XLogP-0.56
TPSA122.10 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.43
LogP ≤ 5-0.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 2-amino-3-[2-[2-amino-2-(3-hydroxyoxiran-2-yl)ethyl]sulfanylcyclobutyl]sulfanylpropanoic 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

(2S)-2-amino-3-[(2S)-oxan-2-yl]sulfanylpropanoic acid
CID 816683
(2R)-2-amino-3-(oxan-2-ylsulfanyl)propanoic acid
CID 131631691
2-amino-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoic acid
CID 20720053
(2R)-2-amino-3-[[(2S,5R)-5-[[(2R)-2-amino-2-carboxyethyl]sulfanylmethyl]oxolan-2-yl]methylsulfanyl]propanoic acid
CID 118169303
(2R)-2-amino-3-[[(3R)-5-[(S)-amino(carboxy)methyl]-1,2-oxazolidin-3-yl]sulfanyl]propanoic acid
CID 137348338
(2S)-2-amino-3-(3,4-dimethylcyclohexyl)sulfanylpropanoic acid
CID 107773518
(2R)-2-amino-3-(3,5-dimethylcyclohexyl)sulfanylpropanoic acid
CID 64736894
(2R)-2-amino-3-[[(2S,5R)-5-(hydroxymethyl)oxolan-2-yl]methylsulfanyl]propanoic acid
CID 118169315
(2R)-2-amino-3-[[(2R,5R)-5-(hydroxymethyl)oxolan-2-yl]methylsulfanyl]propanoic acid
CID 118169300
(2S)-2-amino-3-[[(2S)-2-amino-2-carboxyethyl]disulfanyl]propanoic acid;cadmium
CID 167531179
(2R)-2-amino-3-aminosulfanylpropanoic acid
CID 102214571
(2S)-2-amino-3-aminosulfanylpropanoic acid
CID 175881815

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[2-[2-amino-2-(3-hydroxyoxiran-2-yl)ethyl]sulfanylcyclobutyl]sulfanylpropanoic acid?
The IUPAC name of 2-amino-3-[2-[2-amino-2-(3-hydroxyoxiran-2-yl)ethyl]sulfanylcyclobutyl]sulfanylpropanoic acid (CID 134594490) is 2-amino-3-[2-[2-amino-2-(3-hydroxyoxiran-2-yl)ethyl]sulfanylcyclobutyl]sulfanylpropanoic acid.
What is the SMILES notation for 2-amino-3-[2-[2-amino-2-(3-hydroxyoxiran-2-yl)ethyl]sulfanylcyclobutyl]sulfanylpropanoic acid?
The canonical SMILES for 2-amino-3-[2-[2-amino-2-(3-hydroxyoxiran-2-yl)ethyl]sulfanylcyclobutyl]sulfanylpropanoic acid is NC(CSC1CCC1SCC(N)C1OC1O)C(=O)O.
What is the InChIKey of 2-amino-3-[2-[2-amino-2-(3-hydroxyoxiran-2-yl)ethyl]sulfanylcyclobutyl]sulfanylpropanoic acid?
The InChIKey is XAEXQHIBYTWIAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O4S2/c12-5(9-11(16)17-9)3-18-7-1-2-8(7)19-4-6(13)10(14)15/h5-9,11,16H,1-4,12-13H2,(H,14,15).
What are the key properties of 2-amino-3-[2-[2-amino-2-(3-hydroxyoxiran-2-yl)ethyl]sulfanylcyclobutyl]sulfanylpropanoic acid?
2-amino-3-[2-[2-amino-2-(3-hydroxyoxiran-2-yl)ethyl]sulfanylcyclobutyl]sulfanylpropanoic acid has a molecular weight of 308.43 g/mol, XLogP of -0.56, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[2-[2-amino-2-(3-hydroxyoxiran-2-yl)ethyl]sulfanylcyclobutyl]sulfanylpropanoic acid is sourced from PubChem (CID 134594490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).