2-methyl-2-[[1-(4-phenylbutoxy)-5,6,7,8-tetrahydronaphthalene-2-carbonyl]amino]propanoic acid

C25H31NO4 — CID 24970171

IUPAC2-methyl-2-[[1-(4-phenylbutoxy)-5,6,7,8-tetrahydronaphthalene-2-carbonyl]amino]propanoic acid
SMILESCC(C)(NC(=O)c1ccc2c(c1OCCCCc1ccccc1)CCCC2)C(=O)O
InChIInChI=1S/C25H31NO4/c1-25(2,24(28)29)26-23(27)21-16-15-19-13-6-7-14-20(19)22(21)30-17-9-8-12-18-10-4-3-5-11-18/h3-5,10-11,15-16H,6-9,12-14,17H2,1-2H3,(H,26,27)(H,28,29)
InChIKeyUUEHRDAKFQMJOI-UHFFFAOYSA-N
MW409.53 g/mol
LogP4.56
Rot. Bonds9

About 2-methyl-2-[[1-(4-phenylbutoxy)-5,6,7,8-tetrahydronaphthalene-2-carbonyl]amino]propanoic acid

2-methyl-2-[[1-(4-phenylbutoxy)-5,6,7,8-tetrahydronaphthalene-2-carbonyl]amino]propanoic acid (PubChem CID 24970171) has the molecular formula C25H31NO4 and a molecular weight of 409.53 g/mol. Its IUPAC name is 2-methyl-2-[[1-(4-phenylbutoxy)-5,6,7,8-tetrahydronaphthalene-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[[1-(4-phenylbutoxy)-5,6,7,8-tetrahydronaphthalene-2-carbonyl]amino]propanoic acid
PubChem CID24970171
Molecular FormulaC25H31NO4
Molecular Weight409.53 g/mol
Exact Mass409.23
IUPAC Name2-methyl-2-[[1-(4-phenylbutoxy)-5,6,7,8-tetrahydronaphthalene-2-carbonyl]amino]propanoic acid
SMILESCC(C)(NC(=O)c1ccc2c(c1OCCCCc1ccccc1)CCCC2)C(=O)O
InChIInChI=1S/C25H31NO4/c1-25(2,24(28)29)26-23(27)21-16-15-19-13-6-7-14-20(19)22(21)30-17-9-8-12-18-10-4-3-5-11-18/h3-5,10-11,15-16H,6-9,12-14,17H2,1-2H3,(H,26,27)(H,28,29)
InChIKeyUUEHRDAKFQMJOI-UHFFFAOYSA-N
XLogP4.56
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(4-phenylbutoxy)-5,6,7,8-tetrahydronaphthalene-2-carbonyl]amino]propanoic acid?
The IUPAC name of 2-methyl-2-[[1-(4-phenylbutoxy)-5,6,7,8-tetrahydronaphthalene-2-carbonyl]amino]propanoic acid (CID 24970171) is 2-methyl-2-[[1-(4-phenylbutoxy)-5,6,7,8-tetrahydronaphthalene-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for 2-methyl-2-[[1-(4-phenylbutoxy)-5,6,7,8-tetrahydronaphthalene-2-carbonyl]amino]propanoic acid?
The canonical SMILES for 2-methyl-2-[[1-(4-phenylbutoxy)-5,6,7,8-tetrahydronaphthalene-2-carbonyl]amino]propanoic acid is CC(C)(NC(=O)c1ccc2c(c1OCCCCc1ccccc1)CCCC2)C(=O)O.
What is the InChIKey of 2-methyl-2-[[1-(4-phenylbutoxy)-5,6,7,8-tetrahydronaphthalene-2-carbonyl]amino]propanoic acid?
The InChIKey is UUEHRDAKFQMJOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO4/c1-25(2,24(28)29)26-23(27)21-16-15-19-13-6-7-14-20(19)22(21)30-17-9-8-12-18-10-4-3-5-11-18/h3-5,10-11,15-16H,6-9,12-14,17H2,1-2H3,(H,26,27)(H,28,29).
What are the key properties of 2-methyl-2-[[1-(4-phenylbutoxy)-5,6,7,8-tetrahydronaphthalene-2-carbonyl]amino]propanoic acid?
2-methyl-2-[[1-(4-phenylbutoxy)-5,6,7,8-tetrahydronaphthalene-2-carbonyl]amino]propanoic acid has a molecular weight of 409.53 g/mol, XLogP of 4.56, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[[1-(4-phenylbutoxy)-5,6,7,8-tetrahydronaphthalene-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 24970171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).