octyl 2-[(3-hydroxypyridine-2-carbonyl)amino]-3-(pyridin-2-ylmethylsulfanyl)propanoate

C23H31N3O4S — CID 123877861

IUPACoctyl 2-[(3-hydroxypyridine-2-carbonyl)amino]-3-(pyridin-2-ylmethylsulfanyl)propanoate
SMILESCCCCCCCCOC(=O)C(CSCc1ccccn1)NC(=O)c1ncccc1O
InChIInChI=1S/C23H31N3O4S/c1-2-3-4-5-6-9-15-30-23(29)19(17-31-16-18-11-7-8-13-24-18)26-22(28)21-20(27)12-10-14-25-21/h7-8,10-14,19,27H,2-6,9,15-17H2,1H3,(H,26,28)
InChIKeyPGKRVLBOMABTEF-UHFFFAOYSA-N
MW445.59 g/mol
LogP4.12
Rot. Bonds14

About octyl 2-[(3-hydroxypyridine-2-carbonyl)amino]-3-(pyridin-2-ylmethylsulfanyl)propanoate

octyl 2-[(3-hydroxypyridine-2-carbonyl)amino]-3-(pyridin-2-ylmethylsulfanyl)propanoate (PubChem CID 123877861) has the molecular formula C23H31N3O4S and a molecular weight of 445.59 g/mol. Its IUPAC name is octyl 2-[(3-hydroxypyridine-2-carbonyl)amino]-3-(pyridin-2-ylmethylsulfanyl)propanoate.

Molecular Properties

Compound Nameoctyl 2-[(3-hydroxypyridine-2-carbonyl)amino]-3-(pyridin-2-ylmethylsulfanyl)propanoate
PubChem CID123877861
Molecular FormulaC23H31N3O4S
Molecular Weight445.59 g/mol
Exact Mass445.20
IUPAC Nameoctyl 2-[(3-hydroxypyridine-2-carbonyl)amino]-3-(pyridin-2-ylmethylsulfanyl)propanoate
SMILESCCCCCCCCOC(=O)C(CSCc1ccccn1)NC(=O)c1ncccc1O
InChIInChI=1S/C23H31N3O4S/c1-2-3-4-5-6-9-15-30-23(29)19(17-31-16-18-11-7-8-13-24-18)26-22(28)21-20(27)12-10-14-25-21/h7-8,10-14,19,27H,2-6,9,15-17H2,1H3,(H,26,28)
InChIKeyPGKRVLBOMABTEF-UHFFFAOYSA-N
XLogP4.12
TPSA101.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.59
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of octyl 2-[(3-hydroxypyridine-2-carbonyl)amino]-3-(pyridin-2-ylmethylsulfanyl)propanoate?
The IUPAC name of octyl 2-[(3-hydroxypyridine-2-carbonyl)amino]-3-(pyridin-2-ylmethylsulfanyl)propanoate (CID 123877861) is octyl 2-[(3-hydroxypyridine-2-carbonyl)amino]-3-(pyridin-2-ylmethylsulfanyl)propanoate.
What is the SMILES notation for octyl 2-[(3-hydroxypyridine-2-carbonyl)amino]-3-(pyridin-2-ylmethylsulfanyl)propanoate?
The canonical SMILES for octyl 2-[(3-hydroxypyridine-2-carbonyl)amino]-3-(pyridin-2-ylmethylsulfanyl)propanoate is CCCCCCCCOC(=O)C(CSCc1ccccn1)NC(=O)c1ncccc1O.
What is the InChIKey of octyl 2-[(3-hydroxypyridine-2-carbonyl)amino]-3-(pyridin-2-ylmethylsulfanyl)propanoate?
The InChIKey is PGKRVLBOMABTEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O4S/c1-2-3-4-5-6-9-15-30-23(29)19(17-31-16-18-11-7-8-13-24-18)26-22(28)21-20(27)12-10-14-25-21/h7-8,10-14,19,27H,2-6,9,15-17H2,1H3,(H,26,28).
What are the key properties of octyl 2-[(3-hydroxypyridine-2-carbonyl)amino]-3-(pyridin-2-ylmethylsulfanyl)propanoate?
octyl 2-[(3-hydroxypyridine-2-carbonyl)amino]-3-(pyridin-2-ylmethylsulfanyl)propanoate has a molecular weight of 445.59 g/mol, XLogP of 4.12, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 2-[(3-hydroxypyridine-2-carbonyl)amino]-3-(pyridin-2-ylmethylsulfanyl)propanoate is sourced from PubChem (CID 123877861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).