3-[[2-oxo-2-[2-[(2-sulfanylacetyl)amino]ethylamino]ethyl]amino]propanoic acid

C9H17N3O4S — CID 20709976

IUPAC3-[[2-oxo-2-[2-[(2-sulfanylacetyl)amino]ethylamino]ethyl]amino]propanoic acid
SMILESO=C(O)CCNCC(=O)NCCNC(=O)CS
InChIInChI=1S/C9H17N3O4S/c13-7(5-10-2-1-9(15)16)11-3-4-12-8(14)6-17/h10,17H,1-6H2,(H,11,13)(H,12,14)(H,15,16)
InChIKeyHZGOSDYUCRTMOA-UHFFFAOYSA-N
MW263.32 g/mol
LogP-1.79
Rot. Bonds9

About 3-[[2-oxo-2-[2-[(2-sulfanylacetyl)amino]ethylamino]ethyl]amino]propanoic acid

3-[[2-oxo-2-[2-[(2-sulfanylacetyl)amino]ethylamino]ethyl]amino]propanoic acid (PubChem CID 20709976) has the molecular formula C9H17N3O4S and a molecular weight of 263.32 g/mol. Its IUPAC name is 3-[[2-oxo-2-[2-[(2-sulfanylacetyl)amino]ethylamino]ethyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-oxo-2-[2-[(2-sulfanylacetyl)amino]ethylamino]ethyl]amino]propanoic acid
PubChem CID20709976
Molecular FormulaC9H17N3O4S
Molecular Weight263.32 g/mol
Exact Mass263.09
IUPAC Name3-[[2-oxo-2-[2-[(2-sulfanylacetyl)amino]ethylamino]ethyl]amino]propanoic acid
SMILESO=C(O)CCNCC(=O)NCCNC(=O)CS
InChIInChI=1S/C9H17N3O4S/c13-7(5-10-2-1-9(15)16)11-3-4-12-8(14)6-17/h10,17H,1-6H2,(H,11,13)(H,12,14)(H,15,16)
InChIKeyHZGOSDYUCRTMOA-UHFFFAOYSA-N
XLogP-1.79
TPSA107.53 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 5-1.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-oxo-2-[2-[(2-sulfanylacetyl)amino]ethylamino]ethyl]amino]propanoic acid?
The IUPAC name of 3-[[2-oxo-2-[2-[(2-sulfanylacetyl)amino]ethylamino]ethyl]amino]propanoic acid (CID 20709976) is 3-[[2-oxo-2-[2-[(2-sulfanylacetyl)amino]ethylamino]ethyl]amino]propanoic acid.
What is the SMILES notation for 3-[[2-oxo-2-[2-[(2-sulfanylacetyl)amino]ethylamino]ethyl]amino]propanoic acid?
The canonical SMILES for 3-[[2-oxo-2-[2-[(2-sulfanylacetyl)amino]ethylamino]ethyl]amino]propanoic acid is O=C(O)CCNCC(=O)NCCNC(=O)CS.
What is the InChIKey of 3-[[2-oxo-2-[2-[(2-sulfanylacetyl)amino]ethylamino]ethyl]amino]propanoic acid?
The InChIKey is HZGOSDYUCRTMOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O4S/c13-7(5-10-2-1-9(15)16)11-3-4-12-8(14)6-17/h10,17H,1-6H2,(H,11,13)(H,12,14)(H,15,16).
What are the key properties of 3-[[2-oxo-2-[2-[(2-sulfanylacetyl)amino]ethylamino]ethyl]amino]propanoic acid?
3-[[2-oxo-2-[2-[(2-sulfanylacetyl)amino]ethylamino]ethyl]amino]propanoic acid has a molecular weight of 263.32 g/mol, XLogP of -1.79, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-oxo-2-[2-[(2-sulfanylacetyl)amino]ethylamino]ethyl]amino]propanoic acid is sourced from PubChem (CID 20709976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).