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

C7H15BrN2O2S — CID 24843809

IUPACS-[2-[(2-aminoacetyl)amino]ethyl] propanethioate;hydrobromide
SMILESBr.CCC(=O)SCCNC(=O)CN
InChIInChI=1S/C7H14N2O2S.BrH/c1-2-7(11)12-4-3-9-6(10)5-8;/h2-5,8H2,1H3,(H,9,10);1H
InChIKeyDOBIFPAPHINPNF-UHFFFAOYSA-N
MW271.18 g/mol
LogP0.31
Rot. Bonds5

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

S-[2-[(2-aminoacetyl)amino]ethyl] propanethioate;hydrobromide (PubChem CID 24843809) has the molecular formula C7H15BrN2O2S and a molecular weight of 271.18 g/mol. Its IUPAC name is S-[2-[(2-aminoacetyl)amino]ethyl] propanethioate;hydrobromide.

Molecular Properties

Compound NameS-[2-[(2-aminoacetyl)amino]ethyl] propanethioate;hydrobromide
PubChem CID24843809
Molecular FormulaC7H15BrN2O2S
Molecular Weight271.18 g/mol
Exact Mass270.00
IUPAC NameS-[2-[(2-aminoacetyl)amino]ethyl] propanethioate;hydrobromide
SMILESBr.CCC(=O)SCCNC(=O)CN
InChIInChI=1S/C7H14N2O2S.BrH/c1-2-7(11)12-4-3-9-6(10)5-8;/h2-5,8H2,1H3,(H,9,10);1H
InChIKeyDOBIFPAPHINPNF-UHFFFAOYSA-N
XLogP0.31
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.18
LogP ≤ 50.31
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] propanethioate;hydrobromide?
The IUPAC name of S-[2-[(2-aminoacetyl)amino]ethyl] propanethioate;hydrobromide (CID 24843809) is S-[2-[(2-aminoacetyl)amino]ethyl] propanethioate;hydrobromide.
What is the SMILES notation for S-[2-[(2-aminoacetyl)amino]ethyl] propanethioate;hydrobromide?
The canonical SMILES for S-[2-[(2-aminoacetyl)amino]ethyl] propanethioate;hydrobromide is Br.CCC(=O)SCCNC(=O)CN.
What is the InChIKey of S-[2-[(2-aminoacetyl)amino]ethyl] propanethioate;hydrobromide?
The InChIKey is DOBIFPAPHINPNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N2O2S.BrH/c1-2-7(11)12-4-3-9-6(10)5-8;/h2-5,8H2,1H3,(H,9,10);1H.
What are the key properties of S-[2-[(2-aminoacetyl)amino]ethyl] propanethioate;hydrobromide?
S-[2-[(2-aminoacetyl)amino]ethyl] propanethioate;hydrobromide has a molecular weight of 271.18 g/mol, XLogP of 0.31, 5 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] propanethioate;hydrobromide is sourced from PubChem (CID 24843809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).