4-[2-methoxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoic acid

C12H21NO5 — CID 123622499

IUPAC4-[2-methoxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoic acid
SMILESCOCCN(CC=CC(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C12H21NO5/c1-12(2,3)18-11(16)13(8-9-17-4)7-5-6-10(14)15/h5-6H,7-9H2,1-4H3,(H,14,15)
InChIKeyCJFCTVPIUWNREY-UHFFFAOYSA-N
MW259.30 g/mol
LogP1.51
Rot. Bonds6

About 4-[2-methoxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoic acid

4-[2-methoxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoic acid (PubChem CID 123622499) has the molecular formula C12H21NO5 and a molecular weight of 259.30 g/mol. Its IUPAC name is 4-[2-methoxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoic acid.

Molecular Properties

Compound Name4-[2-methoxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoic acid
PubChem CID123622499
Molecular FormulaC12H21NO5
Molecular Weight259.30 g/mol
Exact Mass259.14
IUPAC Name4-[2-methoxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoic acid
SMILESCOCCN(CC=CC(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C12H21NO5/c1-12(2,3)18-11(16)13(8-9-17-4)7-5-6-10(14)15/h5-6H,7-9H2,1-4H3,(H,14,15)
InChIKeyCJFCTVPIUWNREY-UHFFFAOYSA-N
XLogP1.51
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-methoxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoic acid?
The IUPAC name of 4-[2-methoxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoic acid (CID 123622499) is 4-[2-methoxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoic acid.
What is the SMILES notation for 4-[2-methoxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoic acid?
The canonical SMILES for 4-[2-methoxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoic acid is COCCN(CC=CC(=O)O)C(=O)OC(C)(C)C.
What is the InChIKey of 4-[2-methoxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoic acid?
The InChIKey is CJFCTVPIUWNREY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO5/c1-12(2,3)18-11(16)13(8-9-17-4)7-5-6-10(14)15/h5-6H,7-9H2,1-4H3,(H,14,15).
What are the key properties of 4-[2-methoxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoic acid?
4-[2-methoxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoic acid has a molecular weight of 259.30 g/mol, XLogP of 1.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-methoxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoic acid is sourced from PubChem (CID 123622499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).