tert-butyl (2S)-3-(5-hydroxy-2-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C19H29NO5 — CID 177279820

IUPACtert-butyl (2S)-3-(5-hydroxy-2-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCc1ccc(O)cc1C[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C19H29NO5/c1-12-8-9-14(21)10-13(12)11-15(16(22)24-18(2,3)4)20-17(23)25-19(5,6)7/h8-10,15,21H,11H2,1-7H3,(H,20,23)/t15-/m0/s1
InChIKeyYUUCRXYIYUKBDQ-HNNXBMFYSA-N
MW351.44 g/mol
LogP3.48
Rot. Bonds4

About tert-butyl (2S)-3-(5-hydroxy-2-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

tert-butyl (2S)-3-(5-hydroxy-2-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 177279820) has the molecular formula C19H29NO5 and a molecular weight of 351.44 g/mol. Its IUPAC name is tert-butyl (2S)-3-(5-hydroxy-2-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-3-(5-hydroxy-2-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID177279820
Molecular FormulaC19H29NO5
Molecular Weight351.44 g/mol
Exact Mass351.20
IUPAC Nametert-butyl (2S)-3-(5-hydroxy-2-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCc1ccc(O)cc1C[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C19H29NO5/c1-12-8-9-14(21)10-13(12)11-15(16(22)24-18(2,3)4)20-17(23)25-19(5,6)7/h8-10,15,21H,11H2,1-7H3,(H,20,23)/t15-/m0/s1
InChIKeyYUUCRXYIYUKBDQ-HNNXBMFYSA-N
XLogP3.48
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.44
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2S)-3-(4-hydroxy-2-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 68762614
tert-butyl (2S)-3-(4-amino-2-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 178056776
ethyl (2S)-3-(2-fluoro-4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 139770275
(2R)-3-(2,5-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 73013229
tert-butyl (2S)-3-[5-(butylsulfamoyl)-2-methylphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 177279834
tert-butyl (2S)-3-[2-methyl-5-[[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfonylamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 177279806
tert-butyl (2S)-3-(4-amino-2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 178056802
tert-butyl (2S)-3-(5-amino-2-propan-2-ylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 177279884
ethyl 3-(2-fluoro-4,5-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 158487425
tert-butyl 3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 67279196
tert-butyl (2S)-3-(4-hydroxyphenyl)-2-[[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]amino]propanoate
CID 100959172
tert-butyl (2S)-3-(5-cyano-2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 151445249

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-3-(5-hydroxy-2-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of tert-butyl (2S)-3-(5-hydroxy-2-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 177279820) is tert-butyl (2S)-3-(5-hydroxy-2-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for tert-butyl (2S)-3-(5-hydroxy-2-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for tert-butyl (2S)-3-(5-hydroxy-2-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is Cc1ccc(O)cc1C[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-3-(5-hydroxy-2-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is YUUCRXYIYUKBDQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H29NO5/c1-12-8-9-14(21)10-13(12)11-15(16(22)24-18(2,3)4)20-17(23)25-19(5,6)7/h8-10,15,21H,11H2,1-7H3,(H,20,23)/t15-/m0/s1.
What are the key properties of tert-butyl (2S)-3-(5-hydroxy-2-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
tert-butyl (2S)-3-(5-hydroxy-2-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 351.44 g/mol, XLogP of 3.48, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-3-(5-hydroxy-2-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 177279820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).