S-[2-[3-[(2-hydroxyacetyl)amino]propanoylamino]ethyl] ethanethioate

C9H16N2O4S — CID 45254003

IUPACS-[2-[3-[(2-hydroxyacetyl)amino]propanoylamino]ethyl] ethanethioate
SMILESCC(=O)SCCNC(=O)CCNC(=O)CO
InChIInChI=1S/C9H16N2O4S/c1-7(13)16-5-4-11-8(14)2-3-10-9(15)6-12/h12H,2-6H2,1H3,(H,10,15)(H,11,14)
InChIKeyNMMCXXBPFQVZKZ-UHFFFAOYSA-N
MW248.30 g/mol
LogP-1.12
Rot. Bonds7

About S-[2-[3-[(2-hydroxyacetyl)amino]propanoylamino]ethyl] ethanethioate

S-[2-[3-[(2-hydroxyacetyl)amino]propanoylamino]ethyl] ethanethioate (PubChem CID 45254003) has the molecular formula C9H16N2O4S and a molecular weight of 248.30 g/mol. Its IUPAC name is S-[2-[3-[(2-hydroxyacetyl)amino]propanoylamino]ethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-[3-[(2-hydroxyacetyl)amino]propanoylamino]ethyl] ethanethioate
PubChem CID45254003
Molecular FormulaC9H16N2O4S
Molecular Weight248.30 g/mol
Exact Mass248.08
IUPAC NameS-[2-[3-[(2-hydroxyacetyl)amino]propanoylamino]ethyl] ethanethioate
SMILESCC(=O)SCCNC(=O)CCNC(=O)CO
InChIInChI=1S/C9H16N2O4S/c1-7(13)16-5-4-11-8(14)2-3-10-9(15)6-12/h12H,2-6H2,1H3,(H,10,15)(H,11,14)
InChIKeyNMMCXXBPFQVZKZ-UHFFFAOYSA-N
XLogP-1.12
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.30
LogP ≤ 5-1.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 9860990
CID 9860990
CID 162977129
CID 162977129
CID 154815635
CID 154815635
CID 16741218
CID 16741218
CID 15267296
CID 15267296
CID 16741219
CID 16741219
CID 20261867
CID 20261867
CID 20261868
CID 20261868
CID 20558492
CID 20558492
CID 23036620
CID 23036620
CID 86068370
CID 86068370
CID 86068374
CID 86068374

Frequently Asked Questions

What is the IUPAC name of S-[2-[3-[(2-hydroxyacetyl)amino]propanoylamino]ethyl] ethanethioate?
The IUPAC name of S-[2-[3-[(2-hydroxyacetyl)amino]propanoylamino]ethyl] ethanethioate (CID 45254003) is S-[2-[3-[(2-hydroxyacetyl)amino]propanoylamino]ethyl] ethanethioate.
What is the SMILES notation for S-[2-[3-[(2-hydroxyacetyl)amino]propanoylamino]ethyl] ethanethioate?
The canonical SMILES for S-[2-[3-[(2-hydroxyacetyl)amino]propanoylamino]ethyl] ethanethioate is CC(=O)SCCNC(=O)CCNC(=O)CO.
What is the InChIKey of S-[2-[3-[(2-hydroxyacetyl)amino]propanoylamino]ethyl] ethanethioate?
The InChIKey is NMMCXXBPFQVZKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O4S/c1-7(13)16-5-4-11-8(14)2-3-10-9(15)6-12/h12H,2-6H2,1H3,(H,10,15)(H,11,14).
What are the key properties of S-[2-[3-[(2-hydroxyacetyl)amino]propanoylamino]ethyl] ethanethioate?
S-[2-[3-[(2-hydroxyacetyl)amino]propanoylamino]ethyl] ethanethioate has a molecular weight of 248.30 g/mol, XLogP of -1.12, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[3-[(2-hydroxyacetyl)amino]propanoylamino]ethyl] ethanethioate is sourced from PubChem (CID 45254003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).