benzyl 2-amino-3-hydroxypropanoate;benzyl 2-(hydroxymethyl)-5-methyl-4-oxohexanoate;bis(benzyl 2-propan-2-yl-4,5-dihydro-1,3-oxazole-4-carboxylate);4-methyl-2-propan-2-yl-1,3-oxazole

C60H78N4O14 — CID 158538248

IUPACbenzyl 2-amino-3-hydroxypropanoate;benzyl 2-(hydroxymethyl)-5-methyl-4-oxohexanoate;bis(benzyl 2-propan-2-yl-4,5-dihydro-1,3-oxazole-4-carboxylate);4-methyl-2-propan-2-yl-1,3-oxazole
SMILESCC(C)C(=O)CC(CO)C(=O)OCc1ccccc1.CC(C)C1=NC(C(=O)OCc2ccccc2)CO1.CC(C)C1=NC(C(=O)OCc2ccccc2)CO1.Cc1coc(C(C)C)n1.NC(CO)C(=O)OCc1ccccc1
InChIInChI=1S/C15H20O4.2C14H17NO3.C10H13NO3.C7H11NO/c1-11(2)14(17)8-13(9-16)15(18)19-10-12-6-4-3-5-7-12;2*1-10(2)13-15-12(9-17-13)14(16)18-8-11-6-4-3-5-7-11;11-9(6-12)10(13)14-7-8-4-2-1-3-5-8;1-5(2)7-8-6(3)4-9-7/h3-7,11,13,16H,8-10H2,1-2H3;2*3-7,10,12H,8-9H2,1-2H3;1-5,9,12H,6-7,11H2;4-5H,1-3H3
InChIKeyHOEZEYJTJKBYMS-UHFFFAOYSA-N
MW1079.30 g/mol
LogP8.48
Rot. Bonds20

About benzyl 2-amino-3-hydroxypropanoate;benzyl 2-(hydroxymethyl)-5-methyl-4-oxohexanoate;bis(benzyl 2-propan-2-yl-4,5-dihydro-1,3-oxazole-4-carboxylate);4-methyl-2-propan-2-yl-1,3-oxazole

benzyl 2-amino-3-hydroxypropanoate;benzyl 2-(hydroxymethyl)-5-methyl-4-oxohexanoate;bis(benzyl 2-propan-2-yl-4,5-dihydro-1,3-oxazole-4-carboxylate);4-methyl-2-propan-2-yl-1,3-oxazole (PubChem CID 158538248) has the molecular formula C60H78N4O14 and a molecular weight of 1079.30 g/mol. Its IUPAC name is benzyl 2-amino-3-hydroxypropanoate;benzyl 2-(hydroxymethyl)-5-methyl-4-oxohexanoate;bis(benzyl 2-propan-2-yl-4,5-dihydro-1,3-oxazole-4-carboxylate);4-methyl-2-propan-2-yl-1,3-oxazole.

Molecular Properties

Compound Namebenzyl 2-amino-3-hydroxypropanoate;benzyl 2-(hydroxymethyl)-5-methyl-4-oxohexanoate;bis(benzyl 2-propan-2-yl-4,5-dihydro-1,3-oxazole-4-carboxylate);4-methyl-2-propan-2-yl-1,3-oxazole
PubChem CID158538248
Molecular FormulaC60H78N4O14
Molecular Weight1079.30 g/mol
Exact Mass1078.55
IUPAC Namebenzyl 2-amino-3-hydroxypropanoate;benzyl 2-(hydroxymethyl)-5-methyl-4-oxohexanoate;bis(benzyl 2-propan-2-yl-4,5-dihydro-1,3-oxazole-4-carboxylate);4-methyl-2-propan-2-yl-1,3-oxazole
SMILESCC(C)C(=O)CC(CO)C(=O)OCc1ccccc1.CC(C)C1=NC(C(=O)OCc2ccccc2)CO1.CC(C)C1=NC(C(=O)OCc2ccccc2)CO1.Cc1coc(C(C)C)n1.NC(CO)C(=O)OCc1ccccc1
InChIInChI=1S/C15H20O4.2C14H17NO3.C10H13NO3.C7H11NO/c1-11(2)14(17)8-13(9-16)15(18)19-10-12-6-4-3-5-7-12;2*1-10(2)13-15-12(9-17-13)14(16)18-8-11-6-4-3-5-7-11;11-9(6-12)10(13)14-7-8-4-2-1-3-5-8;1-5(2)7-8-6(3)4-9-7/h3-7,11,13,16H,8-10H2,1-2H3;2*3-7,10,12H,8-9H2,1-2H3;1-5,9,12H,6-7,11H2;4-5H,1-3H3
InChIKeyHOEZEYJTJKBYMS-UHFFFAOYSA-N
XLogP8.48
TPSA257.96 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds20
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001079.30
LogP ≤ 58.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze benzyl 2-amino-3-hydroxypropanoate;benzyl 2-(hydroxymethyl)-5-methyl-4-oxohexanoate;bis(benzyl 2-propan-2-yl-4,5-dihydro-1,3-oxazole-4-carboxylate);4-methyl-2-propan-2-yl-1,3-oxazole with MolForge

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Related Compounds

benzyl 2-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate;methane
CID 157346143
benzyl (4S)-2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 46201142
benzyl 2-[4-methoxy-4-oxo-1-[4-tri(propan-2-yl)silyloxyphenyl]butan-2-yl]-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 20775652
benzenesulfonic acid;benzyl 2-amino-3-hydroxypropanoate
CID 13191980
benzyl (4S)-2-(3-chlorophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 46201175
benzyl (2S)-2-amino-3-(2-methylphenyl)propanoate
CID 139716301
benzyl 2-[[2-(1-aminoethyl)-1,3-oxazole-4-carbonyl]amino]propanoate
CID 5103806
benzyl (2S,3S)-2-amino-3-hydroxybutanoate;hydrochloride
CID 119032008
benzyl 3-methyl-2H-azirine-2-carboxylate
CID 121219236
benzyl (4S)-2-(3-fluoro-4-phenylmethoxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 46201338
benzyl (2R)-3-hydroxy-2-methylpropanoate
CID 102381310
benzyl 2-oxooxetane-3-carboxylate
CID 102128365

Frequently Asked Questions

What is the IUPAC name of benzyl 2-amino-3-hydroxypropanoate;benzyl 2-(hydroxymethyl)-5-methyl-4-oxohexanoate;bis(benzyl 2-propan-2-yl-4,5-dihydro-1,3-oxazole-4-carboxylate);4-methyl-2-propan-2-yl-1,3-oxazole?
The IUPAC name of benzyl 2-amino-3-hydroxypropanoate;benzyl 2-(hydroxymethyl)-5-methyl-4-oxohexanoate;bis(benzyl 2-propan-2-yl-4,5-dihydro-1,3-oxazole-4-carboxylate);4-methyl-2-propan-2-yl-1,3-oxazole (CID 158538248) is benzyl 2-amino-3-hydroxypropanoate;benzyl 2-(hydroxymethyl)-5-methyl-4-oxohexanoate;bis(benzyl 2-propan-2-yl-4,5-dihydro-1,3-oxazole-4-carboxylate);4-methyl-2-propan-2-yl-1,3-oxazole.
What is the SMILES notation for benzyl 2-amino-3-hydroxypropanoate;benzyl 2-(hydroxymethyl)-5-methyl-4-oxohexanoate;bis(benzyl 2-propan-2-yl-4,5-dihydro-1,3-oxazole-4-carboxylate);4-methyl-2-propan-2-yl-1,3-oxazole?
The canonical SMILES for benzyl 2-amino-3-hydroxypropanoate;benzyl 2-(hydroxymethyl)-5-methyl-4-oxohexanoate;bis(benzyl 2-propan-2-yl-4,5-dihydro-1,3-oxazole-4-carboxylate);4-methyl-2-propan-2-yl-1,3-oxazole is CC(C)C(=O)CC(CO)C(=O)OCc1ccccc1.CC(C)C1=NC(C(=O)OCc2ccccc2)CO1.CC(C)C1=NC(C(=O)OCc2ccccc2)CO1.Cc1coc(C(C)C)n1.NC(CO)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-amino-3-hydroxypropanoate;benzyl 2-(hydroxymethyl)-5-methyl-4-oxohexanoate;bis(benzyl 2-propan-2-yl-4,5-dihydro-1,3-oxazole-4-carboxylate);4-methyl-2-propan-2-yl-1,3-oxazole?
The InChIKey is HOEZEYJTJKBYMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O4.2C14H17NO3.C10H13NO3.C7H11NO/c1-11(2)14(17)8-13(9-16)15(18)19-10-12-6-4-3-5-7-12;2*1-10(2)13-15-12(9-17-13)14(16)18-8-11-6-4-3-5-7-11;11-9(6-12)10(13)14-7-8-4-2-1-3-5-8;1-5(2)7-8-6(3)4-9-7/h3-7,11,13,16H,8-10H2,1-2H3;2*3-7,10,12H,8-9H2,1-2H3;1-5,9,12H,6-7,11H2;4-5H,1-3H3.
What are the key properties of benzyl 2-amino-3-hydroxypropanoate;benzyl 2-(hydroxymethyl)-5-methyl-4-oxohexanoate;bis(benzyl 2-propan-2-yl-4,5-dihydro-1,3-oxazole-4-carboxylate);4-methyl-2-propan-2-yl-1,3-oxazole?
benzyl 2-amino-3-hydroxypropanoate;benzyl 2-(hydroxymethyl)-5-methyl-4-oxohexanoate;bis(benzyl 2-propan-2-yl-4,5-dihydro-1,3-oxazole-4-carboxylate);4-methyl-2-propan-2-yl-1,3-oxazole has a molecular weight of 1079.30 g/mol, XLogP of 8.48, 20 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-amino-3-hydroxypropanoate;benzyl 2-(hydroxymethyl)-5-methyl-4-oxohexanoate;bis(benzyl 2-propan-2-yl-4,5-dihydro-1,3-oxazole-4-carboxylate);4-methyl-2-propan-2-yl-1,3-oxazole is sourced from PubChem (CID 158538248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).