[2-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-(phenylmethoxymethyl)-1,3-oxazol-5-yl]boronic acid

C20H29BN2O6 — CID 132550637

IUPAC[2-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-(phenylmethoxymethyl)-1,3-oxazol-5-yl]boronic acid
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)c1nc(COCc2ccccc2)c(B(O)O)o1
InChIInChI=1S/C20H29BN2O6/c1-13(2)16(23-19(24)29-20(3,4)5)18-22-15(17(28-18)21(25)26)12-27-11-14-9-7-6-8-10-14/h6-10,13,16,25-26H,11-12H2,1-5H3,(H,23,24)/t16-/m0/s1
InChIKeyHWWMUPSYAUSUGC-INIZCTEOSA-N
MW404.27 g/mol
LogP2.29
Rot. Bonds8

About [2-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-(phenylmethoxymethyl)-1,3-oxazol-5-yl]boronic acid

[2-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-(phenylmethoxymethyl)-1,3-oxazol-5-yl]boronic acid (PubChem CID 132550637) has the molecular formula C20H29BN2O6 and a molecular weight of 404.27 g/mol. Its IUPAC name is [2-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-(phenylmethoxymethyl)-1,3-oxazol-5-yl]boronic acid.

Molecular Properties

Compound Name[2-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-(phenylmethoxymethyl)-1,3-oxazol-5-yl]boronic acid
PubChem CID132550637
Molecular FormulaC20H29BN2O6
Molecular Weight404.27 g/mol
Exact Mass404.21
IUPAC Name[2-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-(phenylmethoxymethyl)-1,3-oxazol-5-yl]boronic acid
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)c1nc(COCc2ccccc2)c(B(O)O)o1
InChIInChI=1S/C20H29BN2O6/c1-13(2)16(23-19(24)29-20(3,4)5)18-22-15(17(28-18)21(25)26)12-27-11-14-9-7-6-8-10-14/h6-10,13,16,25-26H,11-12H2,1-5H3,(H,23,24)/t16-/m0/s1
InChIKeyHWWMUPSYAUSUGC-INIZCTEOSA-N
XLogP2.29
TPSA114.05 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.27
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(1S)-2-methyl-1-[1-(phenylmethoxymethyl)imidazol-2-yl]propyl]carbamate
CID 57222911
5-methyl-2-[(1R)-2-methyl-1-(phenylmethoxycarbonylamino)propyl]-1,3-oxazole-4-carboxylic acid
CID 91758156
tert-butyl N-[(1R)-1-phenyl-2-phenylmethoxyethyl]carbamate
CID 134926215
tert-butyl N-[2-methyl-1-[(2R,3S)-3-(phenylmethoxymethyl)oxiran-2-yl]propyl]carbamate
CID 135049682
ethyl 2-[5-methyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazol-4-yl]-6-(phenylmethoxymethyl)pyridine-3-carboxylate
CID 11103063
tert-butyl N-(1-phenyl-3-phenylmethoxypropan-2-yl)carbamate
CID 23245831
benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate
CID 13384474
tert-butyl N-[(2R,3R,4R)-3-hydroxy-4-methyl-5-phenylmethoxypentan-2-yl]carbamate
CID 10947274
tert-butyl N-[1-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropyl]amino]-3-phenylmethoxypropan-2-yl]carbamate
CID 66639988
dibenzyl 2-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]propanedioate
CID 102184281
tert-butyl N-(3-methyl-1-phenylbutan-2-yl)carbamate
CID 10491812
tert-butyl N-[(2R)-3-oxo-6-phenylmethoxyhexan-2-yl]carbamate
CID 165468645

Frequently Asked Questions

What is the IUPAC name of [2-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-(phenylmethoxymethyl)-1,3-oxazol-5-yl]boronic acid?
The IUPAC name of [2-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-(phenylmethoxymethyl)-1,3-oxazol-5-yl]boronic acid (CID 132550637) is [2-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-(phenylmethoxymethyl)-1,3-oxazol-5-yl]boronic acid.
What is the SMILES notation for [2-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-(phenylmethoxymethyl)-1,3-oxazol-5-yl]boronic acid?
The canonical SMILES for [2-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-(phenylmethoxymethyl)-1,3-oxazol-5-yl]boronic acid is CC(C)[C@H](NC(=O)OC(C)(C)C)c1nc(COCc2ccccc2)c(B(O)O)o1.
What is the InChIKey of [2-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-(phenylmethoxymethyl)-1,3-oxazol-5-yl]boronic acid?
The InChIKey is HWWMUPSYAUSUGC-INIZCTEOSA-N. The full InChI is InChI=1S/C20H29BN2O6/c1-13(2)16(23-19(24)29-20(3,4)5)18-22-15(17(28-18)21(25)26)12-27-11-14-9-7-6-8-10-14/h6-10,13,16,25-26H,11-12H2,1-5H3,(H,23,24)/t16-/m0/s1.
What are the key properties of [2-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-(phenylmethoxymethyl)-1,3-oxazol-5-yl]boronic acid?
[2-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-(phenylmethoxymethyl)-1,3-oxazol-5-yl]boronic acid has a molecular weight of 404.27 g/mol, XLogP of 2.29, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-(phenylmethoxymethyl)-1,3-oxazol-5-yl]boronic acid is sourced from PubChem (CID 132550637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).