3-[5-[(2-chlorophenoxy)methyl]furan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C19H22ClNO6 — CID 170881069

IUPAC3-[5-[(2-chlorophenoxy)methyl]furan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)NC(Cc1ccc(COc2ccccc2Cl)o1)C(=O)O
InChIInChI=1S/C19H22ClNO6/c1-19(2,3)27-18(24)21-15(17(22)23)10-12-8-9-13(26-12)11-25-16-7-5-4-6-14(16)20/h4-9,15H,10-11H2,1-3H3,(H,21,24)(H,22,23)
InChIKeyIWOLTUNYYMMZPD-UHFFFAOYSA-N
MW395.84 g/mol
LogP4.03
Rot. Bonds7

About 3-[5-[(2-chlorophenoxy)methyl]furan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

3-[5-[(2-chlorophenoxy)methyl]furan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 170881069) has the molecular formula C19H22ClNO6 and a molecular weight of 395.84 g/mol. Its IUPAC name is 3-[5-[(2-chlorophenoxy)methyl]furan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name3-[5-[(2-chlorophenoxy)methyl]furan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID170881069
Molecular FormulaC19H22ClNO6
Molecular Weight395.84 g/mol
Exact Mass395.11
IUPAC Name3-[5-[(2-chlorophenoxy)methyl]furan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)NC(Cc1ccc(COc2ccccc2Cl)o1)C(=O)O
InChIInChI=1S/C19H22ClNO6/c1-19(2,3)27-18(24)21-15(17(22)23)10-12-8-9-13(26-12)11-25-16-7-5-4-6-14(16)20/h4-9,15H,10-11H2,1-3H3,(H,21,24)(H,22,23)
InChIKeyIWOLTUNYYMMZPD-UHFFFAOYSA-N
XLogP4.03
TPSA98.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.84
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[5-[(2-chlorophenoxy)methyl]furan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid with MolForge

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Related Compounds

3-(2-chlorophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 118862711
3-(3-chloro-4-phenylmethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170880481
3-[5-(2-bromophenyl)furan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170880966
(2S)-3-(furan-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2734631
3-[5-(2-chlorophenyl)thiophen-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170880976
3-[5-(3-bromophenyl)furan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170880901
(2R)-3-(2-chloro-6-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 165350711
lithium;hydride;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 174145347
4-(2-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 66996981
5-[(2-chlorophenoxy)methyl]-N-propan-2-ylfuran-2-carboxamide
CID 6458696
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylphenyl)propanoic acid
CID 4623908
(2R)-3-(2-butoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 70930710

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(2-chlorophenoxy)methyl]furan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of 3-[5-[(2-chlorophenoxy)methyl]furan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 170881069) is 3-[5-[(2-chlorophenoxy)methyl]furan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for 3-[5-[(2-chlorophenoxy)methyl]furan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for 3-[5-[(2-chlorophenoxy)methyl]furan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CC(C)(C)OC(=O)NC(Cc1ccc(COc2ccccc2Cl)o1)C(=O)O.
What is the InChIKey of 3-[5-[(2-chlorophenoxy)methyl]furan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is IWOLTUNYYMMZPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClNO6/c1-19(2,3)27-18(24)21-15(17(22)23)10-12-8-9-13(26-12)11-25-16-7-5-4-6-14(16)20/h4-9,15H,10-11H2,1-3H3,(H,21,24)(H,22,23).
What are the key properties of 3-[5-[(2-chlorophenoxy)methyl]furan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
3-[5-[(2-chlorophenoxy)methyl]furan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 395.84 g/mol, XLogP of 4.03, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(2-chlorophenoxy)methyl]furan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 170881069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).