[(1S)-1-(1,3-benzoxazol-2-yl)ethyl] (2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C20H28N2O5 — CID 99793916

IUPAC[(1S)-1-(1,3-benzoxazol-2-yl)ethyl] (2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESC[C@H](OC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)c1nc2ccccc2o1
InChIInChI=1S/C20H28N2O5/c1-12(16-21-13-10-8-9-11-14(13)26-16)25-17(23)15(19(2,3)4)22-18(24)27-20(5,6)7/h8-12,15H,1-7H3,(H,22,24)/t12-,15+/m0/s1
InChIKeyXRMLALZQOWBIJF-SWLSCSKDSA-N
MW376.45 g/mol
LogP4.37
Rot. Bonds4

About [(1S)-1-(1,3-benzoxazol-2-yl)ethyl] (2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

[(1S)-1-(1,3-benzoxazol-2-yl)ethyl] (2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 99793916) has the molecular formula C20H28N2O5 and a molecular weight of 376.45 g/mol. Its IUPAC name is [(1S)-1-(1,3-benzoxazol-2-yl)ethyl] (2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Name[(1S)-1-(1,3-benzoxazol-2-yl)ethyl] (2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID99793916
Molecular FormulaC20H28N2O5
Molecular Weight376.45 g/mol
Exact Mass376.20
IUPAC Name[(1S)-1-(1,3-benzoxazol-2-yl)ethyl] (2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESC[C@H](OC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)c1nc2ccccc2o1
InChIInChI=1S/C20H28N2O5/c1-12(16-21-13-10-8-9-11-14(13)26-16)25-17(23)15(19(2,3)4)22-18(24)27-20(5,6)7/h8-12,15H,1-7H3,(H,22,24)/t12-,15+/m0/s1
InChIKeyXRMLALZQOWBIJF-SWLSCSKDSA-N
XLogP4.37
TPSA90.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(1S)-1-(1,3-benzoxazol-2-yl)ethyl] (2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate with MolForge

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Related Compounds

tert-butyl N-[(1S,2S)-1-(1,3-benzoxazol-2-yl)-1-hydroxybutan-2-yl]carbamate
CID 129383705
tert-butyl N-[4-[(2S)-2-amino-3-(1,3-benzoxazol-2-yl)-3-hydroxypropyl]phenyl]carbamate
CID 58473861
tert-butyl N-[(6S)-7-(1,3-benzoxazol-2-yl)-7-hydroxy-6-methylheptyl]carbamate
CID 143584796
tert-butyl N-[1-[[2-(1,3-benzoxazol-2-yl)-2-hydroxyethyl]amino]-3-(2-methylbutylsulfinyl)-1-oxopropan-2-yl]carbamate
CID 142191411
tert-butyl N-[4-(1,3-benzoxazol-2-yl)-5-propan-2-yl-1,3-thiazol-2-yl]carbamate
CID 59712276
ethyl (2S)-2-(5-hydroxy-1,3-benzoxazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 102591088
tert-butyl N-[N'-[[4-[(2S)-2-amino-3-(1,3-benzoxazol-2-yl)-3-hydroxypropyl]phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 58473937
tert-butyl N-[(1S)-1-(1-benzofuran-2-yl)ethyl]carbamate
CID 16663836
N-[1-(1,3-benzoxazol-2-yl)ethyl]-2,2-dimethylbutanamide
CID 110278975
[(1S)-1-(1,3-benzoxazol-2-yl)ethyl] 6-methyl-2-(methylamino)pyrimidine-4-carboxylate
CID 125143006
tert-butyl N-[(2S)-3,3-dimethyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]butan-2-yl]carbamate
CID 59875757
ethyl 2-(1,3-benzoxazol-2-yl)-2-sulfanylacetate
CID 121221429

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(1,3-benzoxazol-2-yl)ethyl] (2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of [(1S)-1-(1,3-benzoxazol-2-yl)ethyl] (2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 99793916) is [(1S)-1-(1,3-benzoxazol-2-yl)ethyl] (2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for [(1S)-1-(1,3-benzoxazol-2-yl)ethyl] (2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for [(1S)-1-(1,3-benzoxazol-2-yl)ethyl] (2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is C[C@H](OC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)c1nc2ccccc2o1.
What is the InChIKey of [(1S)-1-(1,3-benzoxazol-2-yl)ethyl] (2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is XRMLALZQOWBIJF-SWLSCSKDSA-N. The full InChI is InChI=1S/C20H28N2O5/c1-12(16-21-13-10-8-9-11-14(13)26-16)25-17(23)15(19(2,3)4)22-18(24)27-20(5,6)7/h8-12,15H,1-7H3,(H,22,24)/t12-,15+/m0/s1.
What are the key properties of [(1S)-1-(1,3-benzoxazol-2-yl)ethyl] (2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
[(1S)-1-(1,3-benzoxazol-2-yl)ethyl] (2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 376.45 g/mol, XLogP of 4.37, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(1,3-benzoxazol-2-yl)ethyl] (2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 99793916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).