[(4S)-5-[(2R)-3-oxo-2-(propanoylamino)-3-(sulfidoamino)propyl]sulfanyl-4-propanoyloxypentyl] propanoate

C17H29N2O6S2- — CID 135975038

IUPAC[(4S)-5-[(2R)-3-oxo-2-(propanoylamino)-3-(sulfidoamino)propyl]sulfanyl-4-propanoyloxypentyl] propanoate
SMILESCCC(=O)N[C@@H](CSC[C@H](CCCOC(=O)CC)OC(=O)CC)C(=O)N[S-]
InChIInChI=1S/C17H29N2O6S2/c1-4-14(20)18-13(17(23)19-26)11-27-10-12(25-16(22)6-3)8-7-9-24-15(21)5-2/h12-13H,4-11H2,1-3H3,(H2-,18,19,20,23,26)/q-1/t12-,13-/m0/s1
InChIKeyPJIHBXRNKQLDJN-STQMWFEESA-N
MW421.56 g/mol
LogP1.25
Rot. Bonds14

About [(4S)-5-[(2R)-3-oxo-2-(propanoylamino)-3-(sulfidoamino)propyl]sulfanyl-4-propanoyloxypentyl] propanoate

[(4S)-5-[(2R)-3-oxo-2-(propanoylamino)-3-(sulfidoamino)propyl]sulfanyl-4-propanoyloxypentyl] propanoate (PubChem CID 135975038) has the molecular formula C17H29N2O6S2- and a molecular weight of 421.56 g/mol. Its IUPAC name is [(4S)-5-[(2R)-3-oxo-2-(propanoylamino)-3-(sulfidoamino)propyl]sulfanyl-4-propanoyloxypentyl] propanoate.

Molecular Properties

Compound Name[(4S)-5-[(2R)-3-oxo-2-(propanoylamino)-3-(sulfidoamino)propyl]sulfanyl-4-propanoyloxypentyl] propanoate
PubChem CID135975038
Molecular FormulaC17H29N2O6S2-
Molecular Weight421.56 g/mol
Exact Mass421.15
IUPAC Name[(4S)-5-[(2R)-3-oxo-2-(propanoylamino)-3-(sulfidoamino)propyl]sulfanyl-4-propanoyloxypentyl] propanoate
SMILESCCC(=O)N[C@@H](CSC[C@H](CCCOC(=O)CC)OC(=O)CC)C(=O)N[S-]
InChIInChI=1S/C17H29N2O6S2/c1-4-14(20)18-13(17(23)19-26)11-27-10-12(25-16(22)6-3)8-7-9-24-15(21)5-2/h12-13H,4-11H2,1-3H3,(H2-,18,19,20,23,26)/q-1/t12-,13-/m0/s1
InChIKeyPJIHBXRNKQLDJN-STQMWFEESA-N
XLogP1.25
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.56
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(4S)-5-[(2R)-3-oxo-2-(propanoylamino)-3-(sulfidoamino)propyl]sulfanyl-4-propanoyloxypentyl] propanoate?
The IUPAC name of [(4S)-5-[(2R)-3-oxo-2-(propanoylamino)-3-(sulfidoamino)propyl]sulfanyl-4-propanoyloxypentyl] propanoate (CID 135975038) is [(4S)-5-[(2R)-3-oxo-2-(propanoylamino)-3-(sulfidoamino)propyl]sulfanyl-4-propanoyloxypentyl] propanoate.
What is the SMILES notation for [(4S)-5-[(2R)-3-oxo-2-(propanoylamino)-3-(sulfidoamino)propyl]sulfanyl-4-propanoyloxypentyl] propanoate?
The canonical SMILES for [(4S)-5-[(2R)-3-oxo-2-(propanoylamino)-3-(sulfidoamino)propyl]sulfanyl-4-propanoyloxypentyl] propanoate is CCC(=O)N[C@@H](CSC[C@H](CCCOC(=O)CC)OC(=O)CC)C(=O)N[S-].
What is the InChIKey of [(4S)-5-[(2R)-3-oxo-2-(propanoylamino)-3-(sulfidoamino)propyl]sulfanyl-4-propanoyloxypentyl] propanoate?
The InChIKey is PJIHBXRNKQLDJN-STQMWFEESA-N. The full InChI is InChI=1S/C17H29N2O6S2/c1-4-14(20)18-13(17(23)19-26)11-27-10-12(25-16(22)6-3)8-7-9-24-15(21)5-2/h12-13H,4-11H2,1-3H3,(H2-,18,19,20,23,26)/q-1/t12-,13-/m0/s1.
What are the key properties of [(4S)-5-[(2R)-3-oxo-2-(propanoylamino)-3-(sulfidoamino)propyl]sulfanyl-4-propanoyloxypentyl] propanoate?
[(4S)-5-[(2R)-3-oxo-2-(propanoylamino)-3-(sulfidoamino)propyl]sulfanyl-4-propanoyloxypentyl] propanoate has a molecular weight of 421.56 g/mol, XLogP of 1.25, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-5-[(2R)-3-oxo-2-(propanoylamino)-3-(sulfidoamino)propyl]sulfanyl-4-propanoyloxypentyl] propanoate is sourced from PubChem (CID 135975038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).