benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;3-phenyl-1,2,4-oxadiazole

C23H27N3O5 — CID 142912870

IUPACbenzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;3-phenyl-1,2,4-oxadiazole
SMILESCC(NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1.c1ccc(-c2ncon2)cc1
InChIInChI=1S/C15H21NO4.C8H6N2O/c1-11(16-14(18)20-15(2,3)4)13(17)19-10-12-8-6-5-7-9-12;1-2-4-7(5-3-1)8-9-6-11-10-8/h5-9,11H,10H2,1-4H3,(H,16,18);1-6H
InChIKeyYDOLEBCLQNCJRW-UHFFFAOYSA-N
MW425.49 g/mol
LogP4.38
Rot. Bonds5

About benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;3-phenyl-1,2,4-oxadiazole

benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;3-phenyl-1,2,4-oxadiazole (PubChem CID 142912870) has the molecular formula C23H27N3O5 and a molecular weight of 425.49 g/mol. Its IUPAC name is benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;3-phenyl-1,2,4-oxadiazole.

Molecular Properties

Compound Namebenzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;3-phenyl-1,2,4-oxadiazole
PubChem CID142912870
Molecular FormulaC23H27N3O5
Molecular Weight425.49 g/mol
Exact Mass425.20
IUPAC Namebenzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;3-phenyl-1,2,4-oxadiazole
SMILESCC(NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1.c1ccc(-c2ncon2)cc1
InChIInChI=1S/C15H21NO4.C8H6N2O/c1-11(16-14(18)20-15(2,3)4)13(17)19-10-12-8-6-5-7-9-12;1-2-4-7(5-3-1)8-9-6-11-10-8/h5-9,11H,10H2,1-4H3,(H,16,18);1-6H
InChIKeyYDOLEBCLQNCJRW-UHFFFAOYSA-N
XLogP4.38
TPSA103.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

benzyl (2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 13369189
[4-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxymethyl]phenyl]phenyl]-triphenylphosphanium
CID 58948112
tert-butyl (2R)-2-(phenylmethoxycarbonylamino)propanoate
CID 81004591
methane;[4-(4-methylphenyl)phenyl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 162046424
2-[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxymethyl]phenyl]acetic acid
CID 14629036
2-(phenylmethoxycarbonylamino)ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 156835535
benzyl (2S)-2-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoyl]amino]propanoate
CID 46210859
benzyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]propyl]sulfanylpropanoate
CID 11193138
benzyl (2S)-5-amino-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxopentanoate
CID 129388330
benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;zinc
CID 59740969
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoate
CID 11645794
benzyl (3R)-4-amino-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-oxobutanoate
CID 70626757

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;3-phenyl-1,2,4-oxadiazole?
The IUPAC name of benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;3-phenyl-1,2,4-oxadiazole (CID 142912870) is benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;3-phenyl-1,2,4-oxadiazole.
What is the SMILES notation for benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;3-phenyl-1,2,4-oxadiazole?
The canonical SMILES for benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;3-phenyl-1,2,4-oxadiazole is CC(NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1.c1ccc(-c2ncon2)cc1.
What is the InChIKey of benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;3-phenyl-1,2,4-oxadiazole?
The InChIKey is YDOLEBCLQNCJRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4.C8H6N2O/c1-11(16-14(18)20-15(2,3)4)13(17)19-10-12-8-6-5-7-9-12;1-2-4-7(5-3-1)8-9-6-11-10-8/h5-9,11H,10H2,1-4H3,(H,16,18);1-6H.
What are the key properties of benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;3-phenyl-1,2,4-oxadiazole?
benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;3-phenyl-1,2,4-oxadiazole has a molecular weight of 425.49 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;3-phenyl-1,2,4-oxadiazole is sourced from PubChem (CID 142912870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).