3-(3-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C15H21NO5 — CID 53396001

IUPAC3-(3-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCOc1cccc(CC(NC(=O)OC(C)(C)C)C(=O)O)c1
InChIInChI=1S/C15H21NO5/c1-15(2,3)21-14(19)16-12(13(17)18)9-10-6-5-7-11(8-10)20-4/h5-8,12H,9H2,1-4H3,(H,16,19)(H,17,18)
InChIKeyGOHDMZILHKRUGN-UHFFFAOYSA-N
MW295.33 g/mol
LogP2.22
Rot. Bonds5

About 3-(3-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

3-(3-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 53396001) has the molecular formula C15H21NO5 and a molecular weight of 295.33 g/mol. Its IUPAC name is 3-(3-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name3-(3-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID53396001
Molecular FormulaC15H21NO5
Molecular Weight295.33 g/mol
Exact Mass295.14
IUPAC Name3-(3-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCOc1cccc(CC(NC(=O)OC(C)(C)C)C(=O)O)c1
InChIInChI=1S/C15H21NO5/c1-15(2,3)21-14(19)16-12(13(17)18)9-10-6-5-7-11(8-10)20-4/h5-8,12H,9H2,1-4H3,(H,16,19)(H,17,18)
InChIKeyGOHDMZILHKRUGN-UHFFFAOYSA-N
XLogP2.22
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.33
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of 3-(3-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 53396001) is 3-(3-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for 3-(3-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for 3-(3-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is COc1cccc(CC(NC(=O)OC(C)(C)C)C(=O)O)c1.
What is the InChIKey of 3-(3-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is GOHDMZILHKRUGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO5/c1-15(2,3)21-14(19)16-12(13(17)18)9-10-6-5-7-11(8-10)20-4/h5-8,12H,9H2,1-4H3,(H,16,19)(H,17,18).
What are the key properties of 3-(3-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
3-(3-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 295.33 g/mol, XLogP of 2.22, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 53396001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).