3-[3-hydroxypropyl-[3-oxo-3-(2-sulfanylethylamino)propyl]amino]-N-(2-sulfanylethyl)propanamide

C13H27N3O3S2 — CID 129156439

IUPAC3-[3-hydroxypropyl-[3-oxo-3-(2-sulfanylethylamino)propyl]amino]-N-(2-sulfanylethyl)propanamide
SMILESO=C(CCN(CCCO)CCC(=O)NCCS)NCCS
InChIInChI=1S/C13H27N3O3S2/c17-9-1-6-16(7-2-12(18)14-4-10-20)8-3-13(19)15-5-11-21/h17,20-21H,1-11H2,(H,14,18)(H,15,19)
InChIKeyLHYLXLCQWDWRGO-UHFFFAOYSA-N
MW337.51 g/mol
LogP-0.46
Rot. Bonds13

About 3-[3-hydroxypropyl-[3-oxo-3-(2-sulfanylethylamino)propyl]amino]-N-(2-sulfanylethyl)propanamide

3-[3-hydroxypropyl-[3-oxo-3-(2-sulfanylethylamino)propyl]amino]-N-(2-sulfanylethyl)propanamide (PubChem CID 129156439) has the molecular formula C13H27N3O3S2 and a molecular weight of 337.51 g/mol. Its IUPAC name is 3-[3-hydroxypropyl-[3-oxo-3-(2-sulfanylethylamino)propyl]amino]-N-(2-sulfanylethyl)propanamide.

Molecular Properties

Compound Name3-[3-hydroxypropyl-[3-oxo-3-(2-sulfanylethylamino)propyl]amino]-N-(2-sulfanylethyl)propanamide
PubChem CID129156439
Molecular FormulaC13H27N3O3S2
Molecular Weight337.51 g/mol
Exact Mass337.15
IUPAC Name3-[3-hydroxypropyl-[3-oxo-3-(2-sulfanylethylamino)propyl]amino]-N-(2-sulfanylethyl)propanamide
SMILESO=C(CCN(CCCO)CCC(=O)NCCS)NCCS
InChIInChI=1S/C13H27N3O3S2/c17-9-1-6-16(7-2-12(18)14-4-10-20)8-3-13(19)15-5-11-21/h17,20-21H,1-11H2,(H,14,18)(H,15,19)
InChIKeyLHYLXLCQWDWRGO-UHFFFAOYSA-N
XLogP-0.46
TPSA81.67 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.51
LogP ≤ 5-0.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-hydroxypropyl-[3-oxo-3-(2-sulfanylethylamino)propyl]amino]-N-(2-sulfanylethyl)propanamide?
The IUPAC name of 3-[3-hydroxypropyl-[3-oxo-3-(2-sulfanylethylamino)propyl]amino]-N-(2-sulfanylethyl)propanamide (CID 129156439) is 3-[3-hydroxypropyl-[3-oxo-3-(2-sulfanylethylamino)propyl]amino]-N-(2-sulfanylethyl)propanamide.
What is the SMILES notation for 3-[3-hydroxypropyl-[3-oxo-3-(2-sulfanylethylamino)propyl]amino]-N-(2-sulfanylethyl)propanamide?
The canonical SMILES for 3-[3-hydroxypropyl-[3-oxo-3-(2-sulfanylethylamino)propyl]amino]-N-(2-sulfanylethyl)propanamide is O=C(CCN(CCCO)CCC(=O)NCCS)NCCS.
What is the InChIKey of 3-[3-hydroxypropyl-[3-oxo-3-(2-sulfanylethylamino)propyl]amino]-N-(2-sulfanylethyl)propanamide?
The InChIKey is LHYLXLCQWDWRGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3O3S2/c17-9-1-6-16(7-2-12(18)14-4-10-20)8-3-13(19)15-5-11-21/h17,20-21H,1-11H2,(H,14,18)(H,15,19).
What are the key properties of 3-[3-hydroxypropyl-[3-oxo-3-(2-sulfanylethylamino)propyl]amino]-N-(2-sulfanylethyl)propanamide?
3-[3-hydroxypropyl-[3-oxo-3-(2-sulfanylethylamino)propyl]amino]-N-(2-sulfanylethyl)propanamide has a molecular weight of 337.51 g/mol, XLogP of -0.46, 13 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-hydroxypropyl-[3-oxo-3-(2-sulfanylethylamino)propyl]amino]-N-(2-sulfanylethyl)propanamide is sourced from PubChem (CID 129156439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).