2-amino-5-propan-2-yloxy-3,4-dihydro-1H-naphthalene-2-carboxylic acid;8-propan-2-yloxyspiro[2,4-dihydro-1H-naphthalene-3,5'-imidazolidine]-2',4'-dione

C29H37N3O6 — CID 159741127

IUPAC2-amino-5-propan-2-yloxy-3,4-dihydro-1H-naphthalene-2-carboxylic acid;8-propan-2-yloxyspiro[2,4-dihydro-1H-naphthalene-3,5'-imidazolidine]-2',4'-dione
SMILESCC(C)Oc1cccc2c1CCC(N)(C(=O)O)C2.CC(C)Oc1cccc2c1CCC1(C2)NC(=O)NC1=O
InChIInChI=1S/C15H18N2O3.C14H19NO3/c1-9(2)20-12-5-3-4-10-8-15(7-6-11(10)12)13(18)16-14(19)17-15;1-9(2)18-12-5-3-4-10-8-14(15,13(16)17)7-6-11(10)12/h3-5,9H,6-8H2,1-2H3,(H2,16,17,18,19);3-5,9H,6-8,15H2,1-2H3,(H,16,17)
InChIKeyNCLVKIXJTQKWCJ-UHFFFAOYSA-N
MW523.63 g/mol
LogP3.29
Rot. Bonds5

About 2-amino-5-propan-2-yloxy-3,4-dihydro-1H-naphthalene-2-carboxylic acid;8-propan-2-yloxyspiro[2,4-dihydro-1H-naphthalene-3,5'-imidazolidine]-2',4'-dione

2-amino-5-propan-2-yloxy-3,4-dihydro-1H-naphthalene-2-carboxylic acid;8-propan-2-yloxyspiro[2,4-dihydro-1H-naphthalene-3,5'-imidazolidine]-2',4'-dione (PubChem CID 159741127) has the molecular formula C29H37N3O6 and a molecular weight of 523.63 g/mol. Its IUPAC name is 2-amino-5-propan-2-yloxy-3,4-dihydro-1H-naphthalene-2-carboxylic acid;8-propan-2-yloxyspiro[2,4-dihydro-1H-naphthalene-3,5'-imidazolidine]-2',4'-dione.

Molecular Properties

Compound Name2-amino-5-propan-2-yloxy-3,4-dihydro-1H-naphthalene-2-carboxylic acid;8-propan-2-yloxyspiro[2,4-dihydro-1H-naphthalene-3,5'-imidazolidine]-2',4'-dione
PubChem CID159741127
Molecular FormulaC29H37N3O6
Molecular Weight523.63 g/mol
Exact Mass523.27
IUPAC Name2-amino-5-propan-2-yloxy-3,4-dihydro-1H-naphthalene-2-carboxylic acid;8-propan-2-yloxyspiro[2,4-dihydro-1H-naphthalene-3,5'-imidazolidine]-2',4'-dione
SMILESCC(C)Oc1cccc2c1CCC(N)(C(=O)O)C2.CC(C)Oc1cccc2c1CCC1(C2)NC(=O)NC1=O
InChIInChI=1S/C15H18N2O3.C14H19NO3/c1-9(2)20-12-5-3-4-10-8-15(7-6-11(10)12)13(18)16-14(19)17-15;1-9(2)18-12-5-3-4-10-8-14(15,13(16)17)7-6-11(10)12/h3-5,9H,6-8H2,1-2H3,(H2,16,17,18,19);3-5,9H,6-8,15H2,1-2H3,(H,16,17)
InChIKeyNCLVKIXJTQKWCJ-UHFFFAOYSA-N
XLogP3.29
TPSA139.98 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.63
LogP ≤ 53.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-propan-2-yloxy-3,4-dihydro-1H-naphthalene-2-carboxylic acid;8-propan-2-yloxyspiro[2,4-dihydro-1H-naphthalene-3,5'-imidazolidine]-2',4'-dione?
The IUPAC name of 2-amino-5-propan-2-yloxy-3,4-dihydro-1H-naphthalene-2-carboxylic acid;8-propan-2-yloxyspiro[2,4-dihydro-1H-naphthalene-3,5'-imidazolidine]-2',4'-dione (CID 159741127) is 2-amino-5-propan-2-yloxy-3,4-dihydro-1H-naphthalene-2-carboxylic acid;8-propan-2-yloxyspiro[2,4-dihydro-1H-naphthalene-3,5'-imidazolidine]-2',4'-dione.
What is the SMILES notation for 2-amino-5-propan-2-yloxy-3,4-dihydro-1H-naphthalene-2-carboxylic acid;8-propan-2-yloxyspiro[2,4-dihydro-1H-naphthalene-3,5'-imidazolidine]-2',4'-dione?
The canonical SMILES for 2-amino-5-propan-2-yloxy-3,4-dihydro-1H-naphthalene-2-carboxylic acid;8-propan-2-yloxyspiro[2,4-dihydro-1H-naphthalene-3,5'-imidazolidine]-2',4'-dione is CC(C)Oc1cccc2c1CCC(N)(C(=O)O)C2.CC(C)Oc1cccc2c1CCC1(C2)NC(=O)NC1=O.
What is the InChIKey of 2-amino-5-propan-2-yloxy-3,4-dihydro-1H-naphthalene-2-carboxylic acid;8-propan-2-yloxyspiro[2,4-dihydro-1H-naphthalene-3,5'-imidazolidine]-2',4'-dione?
The InChIKey is NCLVKIXJTQKWCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3.C14H19NO3/c1-9(2)20-12-5-3-4-10-8-15(7-6-11(10)12)13(18)16-14(19)17-15;1-9(2)18-12-5-3-4-10-8-14(15,13(16)17)7-6-11(10)12/h3-5,9H,6-8H2,1-2H3,(H2,16,17,18,19);3-5,9H,6-8,15H2,1-2H3,(H,16,17).
What are the key properties of 2-amino-5-propan-2-yloxy-3,4-dihydro-1H-naphthalene-2-carboxylic acid;8-propan-2-yloxyspiro[2,4-dihydro-1H-naphthalene-3,5'-imidazolidine]-2',4'-dione?
2-amino-5-propan-2-yloxy-3,4-dihydro-1H-naphthalene-2-carboxylic acid;8-propan-2-yloxyspiro[2,4-dihydro-1H-naphthalene-3,5'-imidazolidine]-2',4'-dione has a molecular weight of 523.63 g/mol, XLogP of 3.29, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-propan-2-yloxy-3,4-dihydro-1H-naphthalene-2-carboxylic acid;8-propan-2-yloxyspiro[2,4-dihydro-1H-naphthalene-3,5'-imidazolidine]-2',4'-dione is sourced from PubChem (CID 159741127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).