2-methyl-2-[[1-(3-phenoxypropoxy)-5,6,7,8-tetrahydronaphthalene-2-carbonyl]amino]propanoic acid

C24H29NO5 — CID 24970173

IUPAC2-methyl-2-[[1-(3-phenoxypropoxy)-5,6,7,8-tetrahydronaphthalene-2-carbonyl]amino]propanoic acid
SMILESCC(C)(NC(=O)c1ccc2c(c1OCCCOc1ccccc1)CCCC2)C(=O)O
InChIInChI=1S/C24H29NO5/c1-24(2,23(27)28)25-22(26)20-14-13-17-9-6-7-12-19(17)21(20)30-16-8-15-29-18-10-4-3-5-11-18/h3-5,10-11,13-14H,6-9,12,15-16H2,1-2H3,(H,25,26)(H,27,28)
InChIKeyMFKVYLDQHQTTEG-UHFFFAOYSA-N
MW411.50 g/mol
LogP4.01
Rot. Bonds9

About 2-methyl-2-[[1-(3-phenoxypropoxy)-5,6,7,8-tetrahydronaphthalene-2-carbonyl]amino]propanoic acid

2-methyl-2-[[1-(3-phenoxypropoxy)-5,6,7,8-tetrahydronaphthalene-2-carbonyl]amino]propanoic acid (PubChem CID 24970173) has the molecular formula C24H29NO5 and a molecular weight of 411.50 g/mol. Its IUPAC name is 2-methyl-2-[[1-(3-phenoxypropoxy)-5,6,7,8-tetrahydronaphthalene-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[[1-(3-phenoxypropoxy)-5,6,7,8-tetrahydronaphthalene-2-carbonyl]amino]propanoic acid
PubChem CID24970173
Molecular FormulaC24H29NO5
Molecular Weight411.50 g/mol
Exact Mass411.20
IUPAC Name2-methyl-2-[[1-(3-phenoxypropoxy)-5,6,7,8-tetrahydronaphthalene-2-carbonyl]amino]propanoic acid
SMILESCC(C)(NC(=O)c1ccc2c(c1OCCCOc1ccccc1)CCCC2)C(=O)O
InChIInChI=1S/C24H29NO5/c1-24(2,23(27)28)25-22(26)20-14-13-17-9-6-7-12-19(17)21(20)30-16-8-15-29-18-10-4-3-5-11-18/h3-5,10-11,13-14H,6-9,12,15-16H2,1-2H3,(H,25,26)(H,27,28)
InChIKeyMFKVYLDQHQTTEG-UHFFFAOYSA-N
XLogP4.01
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 54.01
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-(3-phenoxypropoxy)-5,6,7,8-tetrahydronaphthalene-2-carbonyl]amino]propanoic acid?
The IUPAC name of 2-methyl-2-[[1-(3-phenoxypropoxy)-5,6,7,8-tetrahydronaphthalene-2-carbonyl]amino]propanoic acid (CID 24970173) is 2-methyl-2-[[1-(3-phenoxypropoxy)-5,6,7,8-tetrahydronaphthalene-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for 2-methyl-2-[[1-(3-phenoxypropoxy)-5,6,7,8-tetrahydronaphthalene-2-carbonyl]amino]propanoic acid?
The canonical SMILES for 2-methyl-2-[[1-(3-phenoxypropoxy)-5,6,7,8-tetrahydronaphthalene-2-carbonyl]amino]propanoic acid is CC(C)(NC(=O)c1ccc2c(c1OCCCOc1ccccc1)CCCC2)C(=O)O.
What is the InChIKey of 2-methyl-2-[[1-(3-phenoxypropoxy)-5,6,7,8-tetrahydronaphthalene-2-carbonyl]amino]propanoic acid?
The InChIKey is MFKVYLDQHQTTEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO5/c1-24(2,23(27)28)25-22(26)20-14-13-17-9-6-7-12-19(17)21(20)30-16-8-15-29-18-10-4-3-5-11-18/h3-5,10-11,13-14H,6-9,12,15-16H2,1-2H3,(H,25,26)(H,27,28).
What are the key properties of 2-methyl-2-[[1-(3-phenoxypropoxy)-5,6,7,8-tetrahydronaphthalene-2-carbonyl]amino]propanoic acid?
2-methyl-2-[[1-(3-phenoxypropoxy)-5,6,7,8-tetrahydronaphthalene-2-carbonyl]amino]propanoic acid has a molecular weight of 411.50 g/mol, XLogP of 4.01, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[[1-(3-phenoxypropoxy)-5,6,7,8-tetrahydronaphthalene-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 24970173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).