2-methyl-2-[[1-(2-phenoxyethoxy)-5,6,7,8-tetrahydronaphthalene-2-carbonyl]amino]propanoic acid

C23H27NO5 — CID 24970094

IUPAC2-methyl-2-[[1-(2-phenoxyethoxy)-5,6,7,8-tetrahydronaphthalene-2-carbonyl]amino]propanoic acid
SMILESCC(C)(NC(=O)c1ccc2c(c1OCCOc1ccccc1)CCCC2)C(=O)O
InChIInChI=1S/C23H27NO5/c1-23(2,22(26)27)24-21(25)19-13-12-16-8-6-7-11-18(16)20(19)29-15-14-28-17-9-4-3-5-10-17/h3-5,9-10,12-13H,6-8,11,14-15H2,1-2H3,(H,24,25)(H,26,27)
InChIKeyNJOHIVWMBOEAHQ-UHFFFAOYSA-N
MW397.47 g/mol
LogP3.62
Rot. Bonds8

About 2-methyl-2-[[1-(2-phenoxyethoxy)-5,6,7,8-tetrahydronaphthalene-2-carbonyl]amino]propanoic acid

2-methyl-2-[[1-(2-phenoxyethoxy)-5,6,7,8-tetrahydronaphthalene-2-carbonyl]amino]propanoic acid (PubChem CID 24970094) has the molecular formula C23H27NO5 and a molecular weight of 397.47 g/mol. Its IUPAC name is 2-methyl-2-[[1-(2-phenoxyethoxy)-5,6,7,8-tetrahydronaphthalene-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[[1-(2-phenoxyethoxy)-5,6,7,8-tetrahydronaphthalene-2-carbonyl]amino]propanoic acid
PubChem CID24970094
Molecular FormulaC23H27NO5
Molecular Weight397.47 g/mol
Exact Mass397.19
IUPAC Name2-methyl-2-[[1-(2-phenoxyethoxy)-5,6,7,8-tetrahydronaphthalene-2-carbonyl]amino]propanoic acid
SMILESCC(C)(NC(=O)c1ccc2c(c1OCCOc1ccccc1)CCCC2)C(=O)O
InChIInChI=1S/C23H27NO5/c1-23(2,22(26)27)24-21(25)19-13-12-16-8-6-7-11-18(16)20(19)29-15-14-28-17-9-4-3-5-10-17/h3-5,9-10,12-13H,6-8,11,14-15H2,1-2H3,(H,24,25)(H,26,27)
InChIKeyNJOHIVWMBOEAHQ-UHFFFAOYSA-N
XLogP3.62
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[[1-(2-phenoxyethoxy)-5,6,7,8-tetrahydronaphthalene-2-carbonyl]amino]propanoic acid?
The IUPAC name of 2-methyl-2-[[1-(2-phenoxyethoxy)-5,6,7,8-tetrahydronaphthalene-2-carbonyl]amino]propanoic acid (CID 24970094) is 2-methyl-2-[[1-(2-phenoxyethoxy)-5,6,7,8-tetrahydronaphthalene-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for 2-methyl-2-[[1-(2-phenoxyethoxy)-5,6,7,8-tetrahydronaphthalene-2-carbonyl]amino]propanoic acid?
The canonical SMILES for 2-methyl-2-[[1-(2-phenoxyethoxy)-5,6,7,8-tetrahydronaphthalene-2-carbonyl]amino]propanoic acid is CC(C)(NC(=O)c1ccc2c(c1OCCOc1ccccc1)CCCC2)C(=O)O.
What is the InChIKey of 2-methyl-2-[[1-(2-phenoxyethoxy)-5,6,7,8-tetrahydronaphthalene-2-carbonyl]amino]propanoic acid?
The InChIKey is NJOHIVWMBOEAHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO5/c1-23(2,22(26)27)24-21(25)19-13-12-16-8-6-7-11-18(16)20(19)29-15-14-28-17-9-4-3-5-10-17/h3-5,9-10,12-13H,6-8,11,14-15H2,1-2H3,(H,24,25)(H,26,27).
What are the key properties of 2-methyl-2-[[1-(2-phenoxyethoxy)-5,6,7,8-tetrahydronaphthalene-2-carbonyl]amino]propanoic acid?
2-methyl-2-[[1-(2-phenoxyethoxy)-5,6,7,8-tetrahydronaphthalene-2-carbonyl]amino]propanoic acid has a molecular weight of 397.47 g/mol, XLogP of 3.62, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[[1-(2-phenoxyethoxy)-5,6,7,8-tetrahydronaphthalene-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 24970094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).