methyl (2S,3R)-2-(2,4-difluorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C16H21F2NO5 — CID 138983999

IUPACmethyl (2S,3R)-2-(2,4-difluorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCOC(=O)[C@](O)(c1ccc(F)cc1F)[C@@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H21F2NO5/c1-9(19-14(21)24-15(2,3)4)16(22,13(20)23-5)11-7-6-10(17)8-12(11)18/h6-9,22H,1-5H3,(H,19,21)/t9-,16-/m1/s1
InChIKeyGQFAWCGKYBYDKR-JDNHERCYSA-N
MW345.34 g/mol
LogP2.24
Rot. Bonds4

About methyl (2S,3R)-2-(2,4-difluorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

methyl (2S,3R)-2-(2,4-difluorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 138983999) has the molecular formula C16H21F2NO5 and a molecular weight of 345.34 g/mol. Its IUPAC name is methyl (2S,3R)-2-(2,4-difluorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Namemethyl (2S,3R)-2-(2,4-difluorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID138983999
Molecular FormulaC16H21F2NO5
Molecular Weight345.34 g/mol
Exact Mass345.14
IUPAC Namemethyl (2S,3R)-2-(2,4-difluorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCOC(=O)[C@](O)(c1ccc(F)cc1F)[C@@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H21F2NO5/c1-9(19-14(21)24-15(2,3)4)16(22,13(20)23-5)11-7-6-10(17)8-12(11)18/h6-9,22H,1-5H3,(H,19,21)/t9-,16-/m1/s1
InChIKeyGQFAWCGKYBYDKR-JDNHERCYSA-N
XLogP2.24
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.34
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-2-(2,4-difluorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of methyl (2S,3R)-2-(2,4-difluorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 138983999) is methyl (2S,3R)-2-(2,4-difluorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for methyl (2S,3R)-2-(2,4-difluorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for methyl (2S,3R)-2-(2,4-difluorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is COC(=O)[C@](O)(c1ccc(F)cc1F)[C@@H](C)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S,3R)-2-(2,4-difluorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is GQFAWCGKYBYDKR-JDNHERCYSA-N. The full InChI is InChI=1S/C16H21F2NO5/c1-9(19-14(21)24-15(2,3)4)16(22,13(20)23-5)11-7-6-10(17)8-12(11)18/h6-9,22H,1-5H3,(H,19,21)/t9-,16-/m1/s1.
What are the key properties of methyl (2S,3R)-2-(2,4-difluorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
methyl (2S,3R)-2-(2,4-difluorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 345.34 g/mol, XLogP of 2.24, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-2-(2,4-difluorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 138983999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).