ethyl (2R,3R)-2-hydroxy-3-(4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C17H25NO5 — CID 102526194

IUPACethyl (2R,3R)-2-hydroxy-3-(4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCCOC(=O)[C@H](O)[C@H](NC(=O)OC(C)(C)C)c1ccc(C)cc1
InChIInChI=1S/C17H25NO5/c1-6-22-15(20)14(19)13(12-9-7-11(2)8-10-12)18-16(21)23-17(3,4)5/h7-10,13-14,19H,6H2,1-5H3,(H,18,21)/t13-,14-/m1/s1
InChIKeyDIQNIJAWPHQVTI-ZIAGYGMSSA-N
MW323.39 g/mol
LogP2.48
Rot. Bonds5

About ethyl (2R,3R)-2-hydroxy-3-(4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

ethyl (2R,3R)-2-hydroxy-3-(4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 102526194) has the molecular formula C17H25NO5 and a molecular weight of 323.39 g/mol. Its IUPAC name is ethyl (2R,3R)-2-hydroxy-3-(4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Nameethyl (2R,3R)-2-hydroxy-3-(4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID102526194
Molecular FormulaC17H25NO5
Molecular Weight323.39 g/mol
Exact Mass323.17
IUPAC Nameethyl (2R,3R)-2-hydroxy-3-(4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCCOC(=O)[C@H](O)[C@H](NC(=O)OC(C)(C)C)c1ccc(C)cc1
InChIInChI=1S/C17H25NO5/c1-6-22-15(20)14(19)13(12-9-7-11(2)8-10-12)18-16(21)23-17(3,4)5/h7-10,13-14,19H,6H2,1-5H3,(H,18,21)/t13-,14-/m1/s1
InChIKeyDIQNIJAWPHQVTI-ZIAGYGMSSA-N
XLogP2.48
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3R)-2-hydroxy-3-(4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of ethyl (2R,3R)-2-hydroxy-3-(4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 102526194) is ethyl (2R,3R)-2-hydroxy-3-(4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for ethyl (2R,3R)-2-hydroxy-3-(4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for ethyl (2R,3R)-2-hydroxy-3-(4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CCOC(=O)[C@H](O)[C@H](NC(=O)OC(C)(C)C)c1ccc(C)cc1.
What is the InChIKey of ethyl (2R,3R)-2-hydroxy-3-(4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is DIQNIJAWPHQVTI-ZIAGYGMSSA-N. The full InChI is InChI=1S/C17H25NO5/c1-6-22-15(20)14(19)13(12-9-7-11(2)8-10-12)18-16(21)23-17(3,4)5/h7-10,13-14,19H,6H2,1-5H3,(H,18,21)/t13-,14-/m1/s1.
What are the key properties of ethyl (2R,3R)-2-hydroxy-3-(4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
ethyl (2R,3R)-2-hydroxy-3-(4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 323.39 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3R)-2-hydroxy-3-(4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 102526194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).