3-[(3-methoxy-3-oxo-1-thiophen-2-ylpropyl)amino]-2-methyl-3-oxopropanoic acid

C12H15NO5S — CID 114897987

IUPAC3-[(3-methoxy-3-oxo-1-thiophen-2-ylpropyl)amino]-2-methyl-3-oxopropanoic acid
SMILESCOC(=O)CC(NC(=O)C(C)C(=O)O)c1cccs1
InChIInChI=1S/C12H15NO5S/c1-7(12(16)17)11(15)13-8(6-10(14)18-2)9-4-3-5-19-9/h3-5,7-8H,6H2,1-2H3,(H,13,15)(H,16,17)
InChIKeyKKEGXPPKTDWARK-UHFFFAOYSA-N
MW285.32 g/mol
LogP1.19
Rot. Bonds6

About 3-[(3-methoxy-3-oxo-1-thiophen-2-ylpropyl)amino]-2-methyl-3-oxopropanoic acid

3-[(3-methoxy-3-oxo-1-thiophen-2-ylpropyl)amino]-2-methyl-3-oxopropanoic acid (PubChem CID 114897987) has the molecular formula C12H15NO5S and a molecular weight of 285.32 g/mol. Its IUPAC name is 3-[(3-methoxy-3-oxo-1-thiophen-2-ylpropyl)amino]-2-methyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[(3-methoxy-3-oxo-1-thiophen-2-ylpropyl)amino]-2-methyl-3-oxopropanoic acid
PubChem CID114897987
Molecular FormulaC12H15NO5S
Molecular Weight285.32 g/mol
Exact Mass285.07
IUPAC Name3-[(3-methoxy-3-oxo-1-thiophen-2-ylpropyl)amino]-2-methyl-3-oxopropanoic acid
SMILESCOC(=O)CC(NC(=O)C(C)C(=O)O)c1cccs1
InChIInChI=1S/C12H15NO5S/c1-7(12(16)17)11(15)13-8(6-10(14)18-2)9-4-3-5-19-9/h3-5,7-8H,6H2,1-2H3,(H,13,15)(H,16,17)
InChIKeyKKEGXPPKTDWARK-UHFFFAOYSA-N
XLogP1.19
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(2-bromopropanoylamino)-3-thiophen-2-ylpropanoate
CID 107903839
methyl 3-[(3-chloro-2-methylpropanoyl)amino]-3-thiophen-2-ylpropanoate
CID 62728678
methyl 3-(2-methylsulfanylpropanoylamino)-3-thiophen-2-ylpropanoate
CID 47031380
methyl 3-[[3-(ethylamino)-2-methylpropanoyl]amino]-3-thiophen-2-ylpropanoate
CID 62852003
methyl 3-(2-bromobutanoylamino)-3-thiophen-2-ylpropanoate
CID 62855580
methyl 3-[2-(4-bromophenoxy)propanoylamino]-3-thiophen-2-ylpropanoate
CID 46538767
methyl 3-[2-(2-chlorophenoxy)propanoylamino]-3-thiophen-2-ylpropanoate
CID 134043484
methyl 3-(but-2-enoylamino)-3-thiophen-2-ylpropanoate
CID 112723868
methyl (3R)-3-(3-phenylpropanoylamino)-3-thiophen-2-ylpropanoate
CID 94062745
methyl (3S)-3-(3-phenylpropanoylamino)-3-thiophen-2-ylpropanoate
CID 94062744
methyl 3-(benzenesulfonamido)-3-thiophen-2-ylpropanoate
CID 60715441
3-(2-chloropropanoylamino)-3-thiophen-2-ylpropanoic acid
CID 43700897

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methoxy-3-oxo-1-thiophen-2-ylpropyl)amino]-2-methyl-3-oxopropanoic acid?
The IUPAC name of 3-[(3-methoxy-3-oxo-1-thiophen-2-ylpropyl)amino]-2-methyl-3-oxopropanoic acid (CID 114897987) is 3-[(3-methoxy-3-oxo-1-thiophen-2-ylpropyl)amino]-2-methyl-3-oxopropanoic acid.
What is the SMILES notation for 3-[(3-methoxy-3-oxo-1-thiophen-2-ylpropyl)amino]-2-methyl-3-oxopropanoic acid?
The canonical SMILES for 3-[(3-methoxy-3-oxo-1-thiophen-2-ylpropyl)amino]-2-methyl-3-oxopropanoic acid is COC(=O)CC(NC(=O)C(C)C(=O)O)c1cccs1.
What is the InChIKey of 3-[(3-methoxy-3-oxo-1-thiophen-2-ylpropyl)amino]-2-methyl-3-oxopropanoic acid?
The InChIKey is KKEGXPPKTDWARK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO5S/c1-7(12(16)17)11(15)13-8(6-10(14)18-2)9-4-3-5-19-9/h3-5,7-8H,6H2,1-2H3,(H,13,15)(H,16,17).
What are the key properties of 3-[(3-methoxy-3-oxo-1-thiophen-2-ylpropyl)amino]-2-methyl-3-oxopropanoic acid?
3-[(3-methoxy-3-oxo-1-thiophen-2-ylpropyl)amino]-2-methyl-3-oxopropanoic acid has a molecular weight of 285.32 g/mol, XLogP of 1.19, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methoxy-3-oxo-1-thiophen-2-ylpropyl)amino]-2-methyl-3-oxopropanoic acid is sourced from PubChem (CID 114897987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).