ethyl (2S)-3-(4-hydroxy-1,3-benzoxazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C17H22N2O6 — CID 59053140

IUPACethyl (2S)-3-(4-hydroxy-1,3-benzoxazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCCOC(=O)[C@H](Cc1nc2c(O)cccc2o1)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H22N2O6/c1-5-23-15(21)10(18-16(22)25-17(2,3)4)9-13-19-14-11(20)7-6-8-12(14)24-13/h6-8,10,20H,5,9H2,1-4H3,(H,18,22)/t10-/m0/s1
InChIKeyXLAZGMFXJWUJTL-JTQLQIEISA-N
MW350.37 g/mol
LogP2.53
Rot. Bonds5

About ethyl (2S)-3-(4-hydroxy-1,3-benzoxazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

ethyl (2S)-3-(4-hydroxy-1,3-benzoxazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 59053140) has the molecular formula C17H22N2O6 and a molecular weight of 350.37 g/mol. Its IUPAC name is ethyl (2S)-3-(4-hydroxy-1,3-benzoxazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Nameethyl (2S)-3-(4-hydroxy-1,3-benzoxazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID59053140
Molecular FormulaC17H22N2O6
Molecular Weight350.37 g/mol
Exact Mass350.15
IUPAC Nameethyl (2S)-3-(4-hydroxy-1,3-benzoxazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCCOC(=O)[C@H](Cc1nc2c(O)cccc2o1)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H22N2O6/c1-5-23-15(21)10(18-16(22)25-17(2,3)4)9-13-19-14-11(20)7-6-8-12(14)24-13/h6-8,10,20H,5,9H2,1-4H3,(H,18,22)/t10-/m0/s1
InChIKeyXLAZGMFXJWUJTL-JTQLQIEISA-N
XLogP2.53
TPSA110.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl (2S)-3-(4-hydroxy-1,3-benzoxazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate with MolForge

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Related Compounds

tert-butyl 4-[2-[(2S)-3-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-1,3-benzoxazol-4-yl]pyrazole-1-carboxylate
CID 170651428
ethyl (2S)-3-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 89458542
ethyl 3-(4-tert-butylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 69400252
ethyl (2S)-3-(5-aminothiophen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 67582368
ethyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 12879039
4-benzyl-5-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 68994839
ethyl 3-[tert-butyl(diphenyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 175198201
ethyl (2S)-3-(2-fluoro-4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 139770275
ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropanoate
CID 89022620
ethyl 3-(4-hydroxy-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 22571770
(2S)-3-(6-bromo-1,3-benzoxazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 169093975
ethyl 3-(4-formamidophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 168652153

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-3-(4-hydroxy-1,3-benzoxazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of ethyl (2S)-3-(4-hydroxy-1,3-benzoxazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 59053140) is ethyl (2S)-3-(4-hydroxy-1,3-benzoxazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for ethyl (2S)-3-(4-hydroxy-1,3-benzoxazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for ethyl (2S)-3-(4-hydroxy-1,3-benzoxazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CCOC(=O)[C@H](Cc1nc2c(O)cccc2o1)NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl (2S)-3-(4-hydroxy-1,3-benzoxazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is XLAZGMFXJWUJTL-JTQLQIEISA-N. The full InChI is InChI=1S/C17H22N2O6/c1-5-23-15(21)10(18-16(22)25-17(2,3)4)9-13-19-14-11(20)7-6-8-12(14)24-13/h6-8,10,20H,5,9H2,1-4H3,(H,18,22)/t10-/m0/s1.
What are the key properties of ethyl (2S)-3-(4-hydroxy-1,3-benzoxazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
ethyl (2S)-3-(4-hydroxy-1,3-benzoxazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 350.37 g/mol, XLogP of 2.53, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-3-(4-hydroxy-1,3-benzoxazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 59053140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).