3-[(4-methoxycarbonylfuran-2-yl)methylamino]-3-thiophen-2-ylpropanoic acid

C14H15NO5S — CID 104608478

IUPAC3-[(4-methoxycarbonylfuran-2-yl)methylamino]-3-thiophen-2-ylpropanoic acid
SMILESCOC(=O)c1coc(CNC(CC(=O)O)c2cccs2)c1
InChIInChI=1S/C14H15NO5S/c1-19-14(18)9-5-10(20-8-9)7-15-11(6-13(16)17)12-3-2-4-21-12/h2-5,8,11,15H,6-7H2,1H3,(H,16,17)
InChIKeyZNCQFQRFOVOLSW-UHFFFAOYSA-N
MW309.34 g/mol
LogP2.43
Rot. Bonds7

About 3-[(4-methoxycarbonylfuran-2-yl)methylamino]-3-thiophen-2-ylpropanoic acid

3-[(4-methoxycarbonylfuran-2-yl)methylamino]-3-thiophen-2-ylpropanoic acid (PubChem CID 104608478) has the molecular formula C14H15NO5S and a molecular weight of 309.34 g/mol. Its IUPAC name is 3-[(4-methoxycarbonylfuran-2-yl)methylamino]-3-thiophen-2-ylpropanoic acid.

Molecular Properties

Compound Name3-[(4-methoxycarbonylfuran-2-yl)methylamino]-3-thiophen-2-ylpropanoic acid
PubChem CID104608478
Molecular FormulaC14H15NO5S
Molecular Weight309.34 g/mol
Exact Mass309.07
IUPAC Name3-[(4-methoxycarbonylfuran-2-yl)methylamino]-3-thiophen-2-ylpropanoic acid
SMILESCOC(=O)c1coc(CNC(CC(=O)O)c2cccs2)c1
InChIInChI=1S/C14H15NO5S/c1-19-14(18)9-5-10(20-8-9)7-15-11(6-13(16)17)12-3-2-4-21-12/h2-5,8,11,15H,6-7H2,1H3,(H,16,17)
InChIKeyZNCQFQRFOVOLSW-UHFFFAOYSA-N
XLogP2.43
TPSA88.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.34
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(2-ethylphenyl)methylamino]-3-thiophen-2-ylpropanoic acid
CID 62392453
3-[(3-methylphenyl)methylamino]-3-thiophen-2-ylpropanoic acid
CID 43727634
3-[(5-chloro-2-methoxyphenyl)methylamino]-3-thiophen-2-ylpropanoic acid
CID 61037533
3-[(3-aminothiophen-2-yl)methylamino]-3-thiophen-2-ylpropanoic acid
CID 66385558
methyl 5-[[(1-amino-1-oxopropan-2-yl)amino]methyl]furan-3-carboxylate
CID 104586651
3-(pyridin-4-ylmethylamino)-3-thiophen-2-ylpropanoic acid
CID 3280711
3-[(3,4-dihydroxyphenyl)methylamino]-3-thiophen-2-ylpropanoic acid
CID 43727664
3-[(5-chlorothiophen-2-yl)methylamino]-3-thiophen-2-ylpropanoic acid
CID 43727594
methyl 5-[(1-thiophen-3-ylpropan-2-ylamino)methyl]furan-3-carboxylate
CID 104586048
methyl 5-ethylfuran-3-carboxylate
CID 23661323
methyl 5-[[1-(5-methylthiophen-2-yl)propan-2-ylamino]methyl]furan-3-carboxylate
CID 104586361
3-(4-methoxycarbonylfuran-2-yl)propanoic acid
CID 99988483

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methoxycarbonylfuran-2-yl)methylamino]-3-thiophen-2-ylpropanoic acid?
The IUPAC name of 3-[(4-methoxycarbonylfuran-2-yl)methylamino]-3-thiophen-2-ylpropanoic acid (CID 104608478) is 3-[(4-methoxycarbonylfuran-2-yl)methylamino]-3-thiophen-2-ylpropanoic acid.
What is the SMILES notation for 3-[(4-methoxycarbonylfuran-2-yl)methylamino]-3-thiophen-2-ylpropanoic acid?
The canonical SMILES for 3-[(4-methoxycarbonylfuran-2-yl)methylamino]-3-thiophen-2-ylpropanoic acid is COC(=O)c1coc(CNC(CC(=O)O)c2cccs2)c1.
What is the InChIKey of 3-[(4-methoxycarbonylfuran-2-yl)methylamino]-3-thiophen-2-ylpropanoic acid?
The InChIKey is ZNCQFQRFOVOLSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO5S/c1-19-14(18)9-5-10(20-8-9)7-15-11(6-13(16)17)12-3-2-4-21-12/h2-5,8,11,15H,6-7H2,1H3,(H,16,17).
What are the key properties of 3-[(4-methoxycarbonylfuran-2-yl)methylamino]-3-thiophen-2-ylpropanoic acid?
3-[(4-methoxycarbonylfuran-2-yl)methylamino]-3-thiophen-2-ylpropanoic acid has a molecular weight of 309.34 g/mol, XLogP of 2.43, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methoxycarbonylfuran-2-yl)methylamino]-3-thiophen-2-ylpropanoic acid is sourced from PubChem (CID 104608478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).