tert-butyl N-[(1S)-1-(4-benzyl-5-oxo-4H-1,3-oxazol-2-yl)-3-methylbutyl]carbamate

C20H28N2O4 — CID 11100491

IUPACtert-butyl N-[(1S)-1-(4-benzyl-5-oxo-4H-1,3-oxazol-2-yl)-3-methylbutyl]carbamate
SMILESCC(C)C[C@H](NC(=O)OC(C)(C)C)C1=NC(Cc2ccccc2)C(=O)O1
InChIInChI=1S/C20H28N2O4/c1-13(2)11-15(22-19(24)26-20(3,4)5)17-21-16(18(23)25-17)12-14-9-7-6-8-10-14/h6-10,13,15-16H,11-12H2,1-5H3,(H,22,24)/t15-,16?/m0/s1
InChIKeyDSVSRMPJYQUENR-VYRBHSGPSA-N
MW360.45 g/mol
LogP3.49
Rot. Bonds6

About tert-butyl N-[(1S)-1-(4-benzyl-5-oxo-4H-1,3-oxazol-2-yl)-3-methylbutyl]carbamate

tert-butyl N-[(1S)-1-(4-benzyl-5-oxo-4H-1,3-oxazol-2-yl)-3-methylbutyl]carbamate (PubChem CID 11100491) has the molecular formula C20H28N2O4 and a molecular weight of 360.45 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-(4-benzyl-5-oxo-4H-1,3-oxazol-2-yl)-3-methylbutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-(4-benzyl-5-oxo-4H-1,3-oxazol-2-yl)-3-methylbutyl]carbamate
PubChem CID11100491
Molecular FormulaC20H28N2O4
Molecular Weight360.45 g/mol
Exact Mass360.20
IUPAC Nametert-butyl N-[(1S)-1-(4-benzyl-5-oxo-4H-1,3-oxazol-2-yl)-3-methylbutyl]carbamate
SMILESCC(C)C[C@H](NC(=O)OC(C)(C)C)C1=NC(Cc2ccccc2)C(=O)O1
InChIInChI=1S/C20H28N2O4/c1-13(2)11-15(22-19(24)26-20(3,4)5)17-21-16(18(23)25-17)12-14-9-7-6-8-10-14/h6-10,13,15-16H,11-12H2,1-5H3,(H,22,24)/t15-,16?/m0/s1
InChIKeyDSVSRMPJYQUENR-VYRBHSGPSA-N
XLogP3.49
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoic acid
CID 118978221
(2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-4-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid
CID 129449929
(2S)-4-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoic acid
CID 7334994
tert-butyl N-[(1S)-1-(1-benzofuran-2-yl)-3-methylbutyl]carbamate
CID 16663835
benzyl N-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]carbamate
CID 175450786
methyl 2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 10593839
4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]pentanoic acid
CID 90092725
tert-butyl N-[(3R)-5-methyl-1-phenylhexan-3-yl]carbamate
CID 102586940
methyl (2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoate
CID 10392496
tert-butyl N-[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 15030956
tert-butyl N-[(2R)-1-[[(2R)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 40793871
benzyl N-[(2S)-4-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-1-oxopentan-2-yl]carbamate
CID 162739094

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-(4-benzyl-5-oxo-4H-1,3-oxazol-2-yl)-3-methylbutyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-(4-benzyl-5-oxo-4H-1,3-oxazol-2-yl)-3-methylbutyl]carbamate (CID 11100491) is tert-butyl N-[(1S)-1-(4-benzyl-5-oxo-4H-1,3-oxazol-2-yl)-3-methylbutyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-(4-benzyl-5-oxo-4H-1,3-oxazol-2-yl)-3-methylbutyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-(4-benzyl-5-oxo-4H-1,3-oxazol-2-yl)-3-methylbutyl]carbamate is CC(C)C[C@H](NC(=O)OC(C)(C)C)C1=NC(Cc2ccccc2)C(=O)O1.
What is the InChIKey of tert-butyl N-[(1S)-1-(4-benzyl-5-oxo-4H-1,3-oxazol-2-yl)-3-methylbutyl]carbamate?
The InChIKey is DSVSRMPJYQUENR-VYRBHSGPSA-N. The full InChI is InChI=1S/C20H28N2O4/c1-13(2)11-15(22-19(24)26-20(3,4)5)17-21-16(18(23)25-17)12-14-9-7-6-8-10-14/h6-10,13,15-16H,11-12H2,1-5H3,(H,22,24)/t15-,16?/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-(4-benzyl-5-oxo-4H-1,3-oxazol-2-yl)-3-methylbutyl]carbamate?
tert-butyl N-[(1S)-1-(4-benzyl-5-oxo-4H-1,3-oxazol-2-yl)-3-methylbutyl]carbamate has a molecular weight of 360.45 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-(4-benzyl-5-oxo-4H-1,3-oxazol-2-yl)-3-methylbutyl]carbamate is sourced from PubChem (CID 11100491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).