3-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxyamino]propanoic acid

C15H21NO5 — CID 44825447

IUPAC3-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxyamino]propanoic acid
SMILESCC(C)(C)OC(=O)N(CCC(=O)O)OCc1ccccc1
InChIInChI=1S/C15H21NO5/c1-15(2,3)21-14(19)16(10-9-13(17)18)20-11-12-7-5-4-6-8-12/h4-8H,9-11H2,1-3H3,(H,17,18)
InChIKeyJRAPRTBHKBYHCK-UHFFFAOYSA-N
MW295.33 g/mol
LogP2.83
Rot. Bonds6

About 3-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxyamino]propanoic acid

3-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxyamino]propanoic acid (PubChem CID 44825447) has the molecular formula C15H21NO5 and a molecular weight of 295.33 g/mol. Its IUPAC name is 3-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxyamino]propanoic acid.

Molecular Properties

Compound Name3-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxyamino]propanoic acid
PubChem CID44825447
Molecular FormulaC15H21NO5
Molecular Weight295.33 g/mol
Exact Mass295.14
IUPAC Name3-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxyamino]propanoic acid
SMILESCC(C)(C)OC(=O)N(CCC(=O)O)OCc1ccccc1
InChIInChI=1S/C15H21NO5/c1-15(2,3)21-14(19)16(10-9-13(17)18)20-11-12-7-5-4-6-8-12/h4-8H,9-11H2,1-3H3,(H,17,18)
InChIKeyJRAPRTBHKBYHCK-UHFFFAOYSA-N
XLogP2.83
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.33
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxyamino]propanoic acid?
The IUPAC name of 3-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxyamino]propanoic acid (CID 44825447) is 3-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxyamino]propanoic acid.
What is the SMILES notation for 3-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxyamino]propanoic acid?
The canonical SMILES for 3-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxyamino]propanoic acid is CC(C)(C)OC(=O)N(CCC(=O)O)OCc1ccccc1.
What is the InChIKey of 3-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxyamino]propanoic acid?
The InChIKey is JRAPRTBHKBYHCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO5/c1-15(2,3)21-14(19)16(10-9-13(17)18)20-11-12-7-5-4-6-8-12/h4-8H,9-11H2,1-3H3,(H,17,18).
What are the key properties of 3-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxyamino]propanoic acid?
3-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxyamino]propanoic acid has a molecular weight of 295.33 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxyamino]propanoic acid is sourced from PubChem (CID 44825447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).