[(2S)-3-[[5-(diethylamino)-3-phenyl-1,2-oxazol-4-yl]methyl-(3-methylbutyl)amino]-2-hydroxypropyl] butanoate

C26H41N3O4 — CID 93207714

IUPAC[(2S)-3-[[5-(diethylamino)-3-phenyl-1,2-oxazol-4-yl]methyl-(3-methylbutyl)amino]-2-hydroxypropyl] butanoate
SMILESCCCC(=O)OC[C@@H](O)CN(CCC(C)C)Cc1c(-c2ccccc2)noc1N(CC)CC
InChIInChI=1S/C26H41N3O4/c1-6-12-24(31)32-19-22(30)17-28(16-15-20(4)5)18-23-25(21-13-10-9-11-14-21)27-33-26(23)29(7-2)8-3/h9-11,13-14,20,22,30H,6-8,12,15-19H2,1-5H3/t22-/m0/s1
InChIKeyBYTDJOSZRMBVFO-QFIPXVFZSA-N
MW459.63 g/mol
LogP4.74
Rot. Bonds15

About [(2S)-3-[[5-(diethylamino)-3-phenyl-1,2-oxazol-4-yl]methyl-(3-methylbutyl)amino]-2-hydroxypropyl] butanoate

[(2S)-3-[[5-(diethylamino)-3-phenyl-1,2-oxazol-4-yl]methyl-(3-methylbutyl)amino]-2-hydroxypropyl] butanoate (PubChem CID 93207714) has the molecular formula C26H41N3O4 and a molecular weight of 459.63 g/mol. Its IUPAC name is [(2S)-3-[[5-(diethylamino)-3-phenyl-1,2-oxazol-4-yl]methyl-(3-methylbutyl)amino]-2-hydroxypropyl] butanoate.

Molecular Properties

Compound Name[(2S)-3-[[5-(diethylamino)-3-phenyl-1,2-oxazol-4-yl]methyl-(3-methylbutyl)amino]-2-hydroxypropyl] butanoate
PubChem CID93207714
Molecular FormulaC26H41N3O4
Molecular Weight459.63 g/mol
Exact Mass459.31
IUPAC Name[(2S)-3-[[5-(diethylamino)-3-phenyl-1,2-oxazol-4-yl]methyl-(3-methylbutyl)amino]-2-hydroxypropyl] butanoate
SMILESCCCC(=O)OC[C@@H](O)CN(CCC(C)C)Cc1c(-c2ccccc2)noc1N(CC)CC
InChIInChI=1S/C26H41N3O4/c1-6-12-24(31)32-19-22(30)17-28(16-15-20(4)5)18-23-25(21-13-10-9-11-14-21)27-33-26(23)29(7-2)8-3/h9-11,13-14,20,22,30H,6-8,12,15-19H2,1-5H3/t22-/m0/s1
InChIKeyBYTDJOSZRMBVFO-QFIPXVFZSA-N
XLogP4.74
TPSA79.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.63
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(2S)-3-[[5-(diethylamino)-3-phenyl-1,2-oxazol-4-yl]methyl-(3-methylbutyl)amino]-2-hydroxypropyl] butanoate with MolForge

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Related Compounds

(2R)-1-[[5-(diethylamino)-3-phenyl-1,2-oxazol-4-yl]methyl-(3-methylbutyl)amino]-3-methoxypropan-2-ol
CID 93207716
(2S)-1-[[5-(diethylamino)-3-phenyl-1,2-oxazol-4-yl]methyl-propylamino]-3-(2-methylphenoxy)propan-2-ol
CID 93206970
(2S)-1-[3-methylbutyl-[[5-[methyl(propan-2-yl)amino]-3-phenyl-1,2-oxazol-4-yl]methyl]amino]-3-prop-2-enoxypropan-2-ol
CID 93208074
1-[3-methylbutyl-[[5-[methyl(propan-2-yl)amino]-3-phenyl-1,2-oxazol-4-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol
CID 46023923
[3-[[5-(3,4-dihydro-1H-isoquinolin-2-yl)-3-phenyl-1,2-oxazol-4-yl]methyl-(2-methoxyethyl)amino]-2-hydroxypropyl] butanoate
CID 42841544
1-[[5-(diethylamino)-3-phenyl-1,2-oxazol-4-yl]methyl-(2-morpholin-4-ylethyl)amino]-3-prop-2-ynoxypropan-2-ol
CID 46018997
[(2R)-3-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propylamino]-2-hydroxypropyl] butanoate
CID 93219811
1-[[5-(diethylamino)-3-phenyl-1,2-oxazol-4-yl]methyl]-3-ethyl-1-(3-methylbutyl)thiourea
CID 46023361
(2R)-1-[[5-(diethylamino)-3-phenyl-1,2-oxazol-4-yl]methyl-(furan-2-ylmethyl)amino]-3-prop-2-enoxypropan-2-ol
CID 93196312
[(2S)-3-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]-2-hydroxypropyl] butanoate
CID 93219440
1-[[5-(diethylamino)-3-(4-fluorophenyl)-1,2-oxazol-4-yl]methyl-(3-methoxypropyl)amino]-3-propan-2-yloxypropan-2-ol
CID 42842124
N-[[5-(diethylamino)-3-phenyl-1,2-oxazol-4-yl]methyl]-N-(furan-2-ylmethyl)-3-methylbutanamide
CID 42840156

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-[[5-(diethylamino)-3-phenyl-1,2-oxazol-4-yl]methyl-(3-methylbutyl)amino]-2-hydroxypropyl] butanoate?
The IUPAC name of [(2S)-3-[[5-(diethylamino)-3-phenyl-1,2-oxazol-4-yl]methyl-(3-methylbutyl)amino]-2-hydroxypropyl] butanoate (CID 93207714) is [(2S)-3-[[5-(diethylamino)-3-phenyl-1,2-oxazol-4-yl]methyl-(3-methylbutyl)amino]-2-hydroxypropyl] butanoate.
What is the SMILES notation for [(2S)-3-[[5-(diethylamino)-3-phenyl-1,2-oxazol-4-yl]methyl-(3-methylbutyl)amino]-2-hydroxypropyl] butanoate?
The canonical SMILES for [(2S)-3-[[5-(diethylamino)-3-phenyl-1,2-oxazol-4-yl]methyl-(3-methylbutyl)amino]-2-hydroxypropyl] butanoate is CCCC(=O)OC[C@@H](O)CN(CCC(C)C)Cc1c(-c2ccccc2)noc1N(CC)CC.
What is the InChIKey of [(2S)-3-[[5-(diethylamino)-3-phenyl-1,2-oxazol-4-yl]methyl-(3-methylbutyl)amino]-2-hydroxypropyl] butanoate?
The InChIKey is BYTDJOSZRMBVFO-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H41N3O4/c1-6-12-24(31)32-19-22(30)17-28(16-15-20(4)5)18-23-25(21-13-10-9-11-14-21)27-33-26(23)29(7-2)8-3/h9-11,13-14,20,22,30H,6-8,12,15-19H2,1-5H3/t22-/m0/s1.
What are the key properties of [(2S)-3-[[5-(diethylamino)-3-phenyl-1,2-oxazol-4-yl]methyl-(3-methylbutyl)amino]-2-hydroxypropyl] butanoate?
[(2S)-3-[[5-(diethylamino)-3-phenyl-1,2-oxazol-4-yl]methyl-(3-methylbutyl)amino]-2-hydroxypropyl] butanoate has a molecular weight of 459.63 g/mol, XLogP of 4.74, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-[[5-(diethylamino)-3-phenyl-1,2-oxazol-4-yl]methyl-(3-methylbutyl)amino]-2-hydroxypropyl] butanoate is sourced from PubChem (CID 93207714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).