S-[2-[(2-aminoacetyl)amino]ethyl] 2,2-dimethylpropanethioate;hydrobromide

C9H19BrN2O2S — CID 24843044

IUPACS-[2-[(2-aminoacetyl)amino]ethyl] 2,2-dimethylpropanethioate;hydrobromide
SMILESBr.CC(C)(C)C(=O)SCCNC(=O)CN
InChIInChI=1S/C9H18N2O2S.BrH/c1-9(2,3)8(13)14-5-4-11-7(12)6-10;/h4-6,10H2,1-3H3,(H,11,12);1H
InChIKeySYAGNXPUGXHHRO-UHFFFAOYSA-N
MW299.23 g/mol
LogP0.95
Rot. Bonds4

About S-[2-[(2-aminoacetyl)amino]ethyl] 2,2-dimethylpropanethioate;hydrobromide

S-[2-[(2-aminoacetyl)amino]ethyl] 2,2-dimethylpropanethioate;hydrobromide (PubChem CID 24843044) has the molecular formula C9H19BrN2O2S and a molecular weight of 299.23 g/mol. Its IUPAC name is S-[2-[(2-aminoacetyl)amino]ethyl] 2,2-dimethylpropanethioate;hydrobromide.

Molecular Properties

Compound NameS-[2-[(2-aminoacetyl)amino]ethyl] 2,2-dimethylpropanethioate;hydrobromide
PubChem CID24843044
Molecular FormulaC9H19BrN2O2S
Molecular Weight299.23 g/mol
Exact Mass298.04
IUPAC NameS-[2-[(2-aminoacetyl)amino]ethyl] 2,2-dimethylpropanethioate;hydrobromide
SMILESBr.CC(C)(C)C(=O)SCCNC(=O)CN
InChIInChI=1S/C9H18N2O2S.BrH/c1-9(2,3)8(13)14-5-4-11-7(12)6-10;/h4-6,10H2,1-3H3,(H,11,12);1H
InChIKeySYAGNXPUGXHHRO-UHFFFAOYSA-N
XLogP0.95
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.23
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[2-[(2-aminoacetyl)amino]ethyl] 2,2-dimethylpropanethioate;hydrobromide?
The IUPAC name of S-[2-[(2-aminoacetyl)amino]ethyl] 2,2-dimethylpropanethioate;hydrobromide (CID 24843044) is S-[2-[(2-aminoacetyl)amino]ethyl] 2,2-dimethylpropanethioate;hydrobromide.
What is the SMILES notation for S-[2-[(2-aminoacetyl)amino]ethyl] 2,2-dimethylpropanethioate;hydrobromide?
The canonical SMILES for S-[2-[(2-aminoacetyl)amino]ethyl] 2,2-dimethylpropanethioate;hydrobromide is Br.CC(C)(C)C(=O)SCCNC(=O)CN.
What is the InChIKey of S-[2-[(2-aminoacetyl)amino]ethyl] 2,2-dimethylpropanethioate;hydrobromide?
The InChIKey is SYAGNXPUGXHHRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O2S.BrH/c1-9(2,3)8(13)14-5-4-11-7(12)6-10;/h4-6,10H2,1-3H3,(H,11,12);1H.
What are the key properties of S-[2-[(2-aminoacetyl)amino]ethyl] 2,2-dimethylpropanethioate;hydrobromide?
S-[2-[(2-aminoacetyl)amino]ethyl] 2,2-dimethylpropanethioate;hydrobromide has a molecular weight of 299.23 g/mol, XLogP of 0.95, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[(2-aminoacetyl)amino]ethyl] 2,2-dimethylpropanethioate;hydrobromide is sourced from PubChem (CID 24843044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).