2-acetamido-3-[(4-dodec-1-ynylthiophen-2-yl)methoxy]-3-oxopropanoic acid

C22H31NO5S — CID 70161967

IUPAC2-acetamido-3-[(4-dodec-1-ynylthiophen-2-yl)methoxy]-3-oxopropanoic acid
SMILESCCCCCCCCCCC#Cc1csc(COC(=O)C(NC(C)=O)C(=O)O)c1
InChIInChI=1S/C22H31NO5S/c1-3-4-5-6-7-8-9-10-11-12-13-18-14-19(29-16-18)15-28-22(27)20(21(25)26)23-17(2)24/h14,16,20H,3-11,15H2,1-2H3,(H,23,24)(H,25,26)
InChIKeyXNRFJJFNQVZXPQ-UHFFFAOYSA-N
MW421.56 g/mol
LogP4.26
Rot. Bonds13

About 2-acetamido-3-[(4-dodec-1-ynylthiophen-2-yl)methoxy]-3-oxopropanoic acid

2-acetamido-3-[(4-dodec-1-ynylthiophen-2-yl)methoxy]-3-oxopropanoic acid (PubChem CID 70161967) has the molecular formula C22H31NO5S and a molecular weight of 421.56 g/mol. Its IUPAC name is 2-acetamido-3-[(4-dodec-1-ynylthiophen-2-yl)methoxy]-3-oxopropanoic acid.

Molecular Properties

Compound Name2-acetamido-3-[(4-dodec-1-ynylthiophen-2-yl)methoxy]-3-oxopropanoic acid
PubChem CID70161967
Molecular FormulaC22H31NO5S
Molecular Weight421.56 g/mol
Exact Mass421.19
IUPAC Name2-acetamido-3-[(4-dodec-1-ynylthiophen-2-yl)methoxy]-3-oxopropanoic acid
SMILESCCCCCCCCCCC#Cc1csc(COC(=O)C(NC(C)=O)C(=O)O)c1
InChIInChI=1S/C22H31NO5S/c1-3-4-5-6-7-8-9-10-11-12-13-18-14-19(29-16-18)15-28-22(27)20(21(25)26)23-17(2)24/h14,16,20H,3-11,15H2,1-2H3,(H,23,24)(H,25,26)
InChIKeyXNRFJJFNQVZXPQ-UHFFFAOYSA-N
XLogP4.26
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.56
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-amino-3-(4-dodec-1-ynylthiophen-2-yl)-3-methoxypropan-1-ol
CID 18373136
2-(dimethylamino)-1-(4-dodec-1-ynylthiophen-2-yl)propane-1,3-diol
CID 18373063
N-[1,3-dihydroxy-1-(3-undec-1-ynylphenyl)propan-2-yl]acetamide
CID 18373000
ethyl 4-[5-(methoxymethyl)thiophen-3-yl]but-3-ynoate
CID 170470842
ethyl 2-acetamido-3-(5-dodec-1-ynylthiophen-2-yl)-3-hydroxypropanoate
CID 15342122
carbonic acid;tetradec-7-yne
CID 90353944
3-dec-1-ynylthiophene
CID 67462067
N-hydroxy-2-(3-oct-1-ynylphenyl)-2-phenylacetamide
CID 135320296
1-(2-nitro-5-oct-1-ynylphenyl)ethanone
CID 169081144
[4-(4-dec-1-ynylbenzoyl)phenyl]-(4-dec-1-ynylphenyl)methanone
CID 101141033
3-[(3-tridec-1-ynylphenyl)methyl]pentanedioic acid
CID 70447170
tridec-1-ynylbenzene
CID 19991064

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-[(4-dodec-1-ynylthiophen-2-yl)methoxy]-3-oxopropanoic acid?
The IUPAC name of 2-acetamido-3-[(4-dodec-1-ynylthiophen-2-yl)methoxy]-3-oxopropanoic acid (CID 70161967) is 2-acetamido-3-[(4-dodec-1-ynylthiophen-2-yl)methoxy]-3-oxopropanoic acid.
What is the SMILES notation for 2-acetamido-3-[(4-dodec-1-ynylthiophen-2-yl)methoxy]-3-oxopropanoic acid?
The canonical SMILES for 2-acetamido-3-[(4-dodec-1-ynylthiophen-2-yl)methoxy]-3-oxopropanoic acid is CCCCCCCCCCC#Cc1csc(COC(=O)C(NC(C)=O)C(=O)O)c1.
What is the InChIKey of 2-acetamido-3-[(4-dodec-1-ynylthiophen-2-yl)methoxy]-3-oxopropanoic acid?
The InChIKey is XNRFJJFNQVZXPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO5S/c1-3-4-5-6-7-8-9-10-11-12-13-18-14-19(29-16-18)15-28-22(27)20(21(25)26)23-17(2)24/h14,16,20H,3-11,15H2,1-2H3,(H,23,24)(H,25,26).
What are the key properties of 2-acetamido-3-[(4-dodec-1-ynylthiophen-2-yl)methoxy]-3-oxopropanoic acid?
2-acetamido-3-[(4-dodec-1-ynylthiophen-2-yl)methoxy]-3-oxopropanoic acid has a molecular weight of 421.56 g/mol, XLogP of 4.26, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-[(4-dodec-1-ynylthiophen-2-yl)methoxy]-3-oxopropanoic acid is sourced from PubChem (CID 70161967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).