amino 2-(5-hydroxy-1-methyl-1,2,3,4-tetrahydronaphthalen-2-yl)-3-imino-4,4-diphenylbutanoate

C27H28N2O3 — CID 57110363

IUPACamino 2-(5-hydroxy-1-methyl-1,2,3,4-tetrahydronaphthalen-2-yl)-3-imino-4,4-diphenylbutanoate
SMILES[H]/N=C(\C(c1ccccc1)c1ccccc1)C(C(=O)ON)C1CCc2c(O)cccc2C1C
InChIInChI=1S/C27H28N2O3/c1-17-20-13-8-14-23(30)22(20)16-15-21(17)25(27(31)32-29)26(28)24(18-9-4-2-5-10-18)19-11-6-3-7-12-19/h2-14,17,21,24-25,28,30H,15-16,29H2,1H3/b28-26+
InChIKeyWEXXTYXMXLMACP-BYCLXTJYSA-N
MW428.53 g/mol
LogP4.94
Rot. Bonds6

About amino 2-(5-hydroxy-1-methyl-1,2,3,4-tetrahydronaphthalen-2-yl)-3-imino-4,4-diphenylbutanoate

amino 2-(5-hydroxy-1-methyl-1,2,3,4-tetrahydronaphthalen-2-yl)-3-imino-4,4-diphenylbutanoate (PubChem CID 57110363) has the molecular formula C27H28N2O3 and a molecular weight of 428.53 g/mol. Its IUPAC name is amino 2-(5-hydroxy-1-methyl-1,2,3,4-tetrahydronaphthalen-2-yl)-3-imino-4,4-diphenylbutanoate.

Molecular Properties

Compound Nameamino 2-(5-hydroxy-1-methyl-1,2,3,4-tetrahydronaphthalen-2-yl)-3-imino-4,4-diphenylbutanoate
PubChem CID57110363
Molecular FormulaC27H28N2O3
Molecular Weight428.53 g/mol
Exact Mass428.21
IUPAC Nameamino 2-(5-hydroxy-1-methyl-1,2,3,4-tetrahydronaphthalen-2-yl)-3-imino-4,4-diphenylbutanoate
SMILES[H]/N=C(\C(c1ccccc1)c1ccccc1)C(C(=O)ON)C1CCc2c(O)cccc2C1C
InChIInChI=1S/C27H28N2O3/c1-17-20-13-8-14-23(30)22(20)16-15-21(17)25(27(31)32-29)26(28)24(18-9-4-2-5-10-18)19-11-6-3-7-12-19/h2-14,17,21,24-25,28,30H,15-16,29H2,1H3/b28-26+
InChIKeyWEXXTYXMXLMACP-BYCLXTJYSA-N
XLogP4.94
TPSA96.40 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 54.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of amino 2-(5-hydroxy-1-methyl-1,2,3,4-tetrahydronaphthalen-2-yl)-3-imino-4,4-diphenylbutanoate?
The IUPAC name of amino 2-(5-hydroxy-1-methyl-1,2,3,4-tetrahydronaphthalen-2-yl)-3-imino-4,4-diphenylbutanoate (CID 57110363) is amino 2-(5-hydroxy-1-methyl-1,2,3,4-tetrahydronaphthalen-2-yl)-3-imino-4,4-diphenylbutanoate.
What is the SMILES notation for amino 2-(5-hydroxy-1-methyl-1,2,3,4-tetrahydronaphthalen-2-yl)-3-imino-4,4-diphenylbutanoate?
The canonical SMILES for amino 2-(5-hydroxy-1-methyl-1,2,3,4-tetrahydronaphthalen-2-yl)-3-imino-4,4-diphenylbutanoate is [H]/N=C(\C(c1ccccc1)c1ccccc1)C(C(=O)ON)C1CCc2c(O)cccc2C1C.
What is the InChIKey of amino 2-(5-hydroxy-1-methyl-1,2,3,4-tetrahydronaphthalen-2-yl)-3-imino-4,4-diphenylbutanoate?
The InChIKey is WEXXTYXMXLMACP-BYCLXTJYSA-N. The full InChI is InChI=1S/C27H28N2O3/c1-17-20-13-8-14-23(30)22(20)16-15-21(17)25(27(31)32-29)26(28)24(18-9-4-2-5-10-18)19-11-6-3-7-12-19/h2-14,17,21,24-25,28,30H,15-16,29H2,1H3/b28-26+.
What are the key properties of amino 2-(5-hydroxy-1-methyl-1,2,3,4-tetrahydronaphthalen-2-yl)-3-imino-4,4-diphenylbutanoate?
amino 2-(5-hydroxy-1-methyl-1,2,3,4-tetrahydronaphthalen-2-yl)-3-imino-4,4-diphenylbutanoate has a molecular weight of 428.53 g/mol, XLogP of 4.94, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for amino 2-(5-hydroxy-1-methyl-1,2,3,4-tetrahydronaphthalen-2-yl)-3-imino-4,4-diphenylbutanoate is sourced from PubChem (CID 57110363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).