diethyl 2-[(3-hydroxy-3-methyl-5-phenylpentyl)amino]nonanedioate

C25H41NO5 — CID 20531207

IUPACdiethyl 2-[(3-hydroxy-3-methyl-5-phenylpentyl)amino]nonanedioate
SMILESCCOC(=O)CCCCCCC(NCCC(C)(O)CCc1ccccc1)C(=O)OCC
InChIInChI=1S/C25H41NO5/c1-4-30-23(27)16-12-7-6-11-15-22(24(28)31-5-2)26-20-19-25(3,29)18-17-21-13-9-8-10-14-21/h8-10,13-14,22,26,29H,4-7,11-12,15-20H2,1-3H3
InChIKeyUGSKUGISRIXBGK-UHFFFAOYSA-N
MW435.61 g/mol
LogP4.19
Rot. Bonds17

About diethyl 2-[(3-hydroxy-3-methyl-5-phenylpentyl)amino]nonanedioate

diethyl 2-[(3-hydroxy-3-methyl-5-phenylpentyl)amino]nonanedioate (PubChem CID 20531207) has the molecular formula C25H41NO5 and a molecular weight of 435.61 g/mol. Its IUPAC name is diethyl 2-[(3-hydroxy-3-methyl-5-phenylpentyl)amino]nonanedioate.

Molecular Properties

Compound Namediethyl 2-[(3-hydroxy-3-methyl-5-phenylpentyl)amino]nonanedioate
PubChem CID20531207
Molecular FormulaC25H41NO5
Molecular Weight435.61 g/mol
Exact Mass435.30
IUPAC Namediethyl 2-[(3-hydroxy-3-methyl-5-phenylpentyl)amino]nonanedioate
SMILESCCOC(=O)CCCCCCC(NCCC(C)(O)CCc1ccccc1)C(=O)OCC
InChIInChI=1S/C25H41NO5/c1-4-30-23(27)16-12-7-6-11-15-22(24(28)31-5-2)26-20-19-25(3,29)18-17-21-13-9-8-10-14-21/h8-10,13-14,22,26,29H,4-7,11-12,15-20H2,1-3H3
InChIKeyUGSKUGISRIXBGK-UHFFFAOYSA-N
XLogP4.19
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.61
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2-[(3-hydroxy-3-methyldecyl)amino]nonanedioate
CID 20563076
ethyl 4-phenyl-2-(propylamino)butanoate
CID 62880935
ethyl 2-(5-aminopentylamino)-4-phenylbutanoate
CID 70340285
ethyl (3R)-3-hydroxy-3-methyl-5-phenylpentanoate
CID 155931906
ethyl 4-(2-phenylethylamino)pentanoate
CID 67423841
ethyl 4-phenyl-2-(2,2,2-trifluoroethylamino)butanoate
CID 62879401
methyl 2-(2-phenylethylamino)hexanoate
CID 103868302
methyl 2-(3-phenylpropylamino)hexanoate
CID 113341951
ethyl 3-(4-phenylbutan-2-ylamino)propanoate
CID 24773124
tert-butyl 2-(benzylamino)decanoate
CID 162010682
ethyl 4-methylpentanoate;ethyl 3-phenylpropanoate
CID 174922594
diethyl 2-[(3-cyclohexyl-3-hydroxypropyl)amino]nonanedioate
CID 3017623

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(3-hydroxy-3-methyl-5-phenylpentyl)amino]nonanedioate?
The IUPAC name of diethyl 2-[(3-hydroxy-3-methyl-5-phenylpentyl)amino]nonanedioate (CID 20531207) is diethyl 2-[(3-hydroxy-3-methyl-5-phenylpentyl)amino]nonanedioate.
What is the SMILES notation for diethyl 2-[(3-hydroxy-3-methyl-5-phenylpentyl)amino]nonanedioate?
The canonical SMILES for diethyl 2-[(3-hydroxy-3-methyl-5-phenylpentyl)amino]nonanedioate is CCOC(=O)CCCCCCC(NCCC(C)(O)CCc1ccccc1)C(=O)OCC.
What is the InChIKey of diethyl 2-[(3-hydroxy-3-methyl-5-phenylpentyl)amino]nonanedioate?
The InChIKey is UGSKUGISRIXBGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41NO5/c1-4-30-23(27)16-12-7-6-11-15-22(24(28)31-5-2)26-20-19-25(3,29)18-17-21-13-9-8-10-14-21/h8-10,13-14,22,26,29H,4-7,11-12,15-20H2,1-3H3.
What are the key properties of diethyl 2-[(3-hydroxy-3-methyl-5-phenylpentyl)amino]nonanedioate?
diethyl 2-[(3-hydroxy-3-methyl-5-phenylpentyl)amino]nonanedioate has a molecular weight of 435.61 g/mol, XLogP of 4.19, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(3-hydroxy-3-methyl-5-phenylpentyl)amino]nonanedioate is sourced from PubChem (CID 20531207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).