ethyl 2-acetamido-3-(6-dec-1-ynyl-2-pyridinyl)-3-hydroxypropanoate

C22H32N2O4 — CID 18373028

IUPACethyl 2-acetamido-3-(6-dec-1-ynyl-2-pyridinyl)-3-hydroxypropanoate
SMILESCCCCCCCCC#Cc1cccc(C(O)C(NC(C)=O)C(=O)OCC)n1
InChIInChI=1S/C22H32N2O4/c1-4-6-7-8-9-10-11-12-14-18-15-13-16-19(24-18)21(26)20(23-17(3)25)22(27)28-5-2/h13,15-16,20-21,26H,4-11H2,1-3H3,(H,23,25)
InChIKeyWGZWMJMMPDORBI-UHFFFAOYSA-N
MW388.51 g/mol
LogP3.28
Rot. Bonds11

About ethyl 2-acetamido-3-(6-dec-1-ynyl-2-pyridinyl)-3-hydroxypropanoate

ethyl 2-acetamido-3-(6-dec-1-ynyl-2-pyridinyl)-3-hydroxypropanoate (PubChem CID 18373028) has the molecular formula C22H32N2O4 and a molecular weight of 388.51 g/mol. Its IUPAC name is ethyl 2-acetamido-3-(6-dec-1-ynyl-2-pyridinyl)-3-hydroxypropanoate.

Molecular Properties

Compound Nameethyl 2-acetamido-3-(6-dec-1-ynyl-2-pyridinyl)-3-hydroxypropanoate
PubChem CID18373028
Molecular FormulaC22H32N2O4
Molecular Weight388.51 g/mol
Exact Mass388.24
IUPAC Nameethyl 2-acetamido-3-(6-dec-1-ynyl-2-pyridinyl)-3-hydroxypropanoate
SMILESCCCCCCCCC#Cc1cccc(C(O)C(NC(C)=O)C(=O)OCC)n1
InChIInChI=1S/C22H32N2O4/c1-4-6-7-8-9-10-11-12-14-18-15-13-16-19(24-18)21(26)20(23-17(3)25)22(27)28-5-2/h13,15-16,20-21,26H,4-11H2,1-3H3,(H,23,25)
InChIKeyWGZWMJMMPDORBI-UHFFFAOYSA-N
XLogP3.28
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(6-dodec-1-ynyl-2-pyridinyl)-3-hydroxypropanoic acid
CID 152765067
ethyl 2-acetamido-3-(5-dodec-1-ynylthiophen-2-yl)-3-hydroxypropanoate
CID 15342122
ethyl 3-oct-1-ynylpyridine-2-carboxylate
CID 118976104
N-[1,3-dihydroxy-1-(3-undec-1-ynylphenyl)propan-2-yl]acetamide
CID 18373000
N-[(1R)-1-naphthalen-1-ylnon-2-ynyl]acetamide
CID 11623711
ethyl 2-acetamido-3-[5-[(E)-dodec-1-enyl]thiophen-2-yl]-3-hydroxypropanoate
CID 18372912
ethyl (2S,3R,4S)-2-acetamido-4-fluoro-3-hydroxyoctadecanoate
CID 102050064
N-[1-(5-dodec-1-ynylthiophen-2-yl)-1,3-dihydroxypropan-2-yl]acetamide
CID 18372931
diethyl 2-(2-hept-1-ynylphenyl)propanedioate
CID 11566127
N-(2-oct-1-ynylphenyl)acetamide
CID 11658791
2-oct-1-ynylpyridine
CID 12931148
2,6-bis(pent-1-ynyl)pyridine
CID 12028326

Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetamido-3-(6-dec-1-ynyl-2-pyridinyl)-3-hydroxypropanoate?
The IUPAC name of ethyl 2-acetamido-3-(6-dec-1-ynyl-2-pyridinyl)-3-hydroxypropanoate (CID 18373028) is ethyl 2-acetamido-3-(6-dec-1-ynyl-2-pyridinyl)-3-hydroxypropanoate.
What is the SMILES notation for ethyl 2-acetamido-3-(6-dec-1-ynyl-2-pyridinyl)-3-hydroxypropanoate?
The canonical SMILES for ethyl 2-acetamido-3-(6-dec-1-ynyl-2-pyridinyl)-3-hydroxypropanoate is CCCCCCCCC#Cc1cccc(C(O)C(NC(C)=O)C(=O)OCC)n1.
What is the InChIKey of ethyl 2-acetamido-3-(6-dec-1-ynyl-2-pyridinyl)-3-hydroxypropanoate?
The InChIKey is WGZWMJMMPDORBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O4/c1-4-6-7-8-9-10-11-12-14-18-15-13-16-19(24-18)21(26)20(23-17(3)25)22(27)28-5-2/h13,15-16,20-21,26H,4-11H2,1-3H3,(H,23,25).
What are the key properties of ethyl 2-acetamido-3-(6-dec-1-ynyl-2-pyridinyl)-3-hydroxypropanoate?
ethyl 2-acetamido-3-(6-dec-1-ynyl-2-pyridinyl)-3-hydroxypropanoate has a molecular weight of 388.51 g/mol, XLogP of 3.28, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetamido-3-(6-dec-1-ynyl-2-pyridinyl)-3-hydroxypropanoate is sourced from PubChem (CID 18373028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).