methyl (2S)-5-(3,4-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate

C17H21F2NO5 — CID 67458709

IUPACmethyl (2S)-5-(3,4-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
SMILESCOC(=O)[C@H](CCC(=O)c1ccc(F)c(F)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H21F2NO5/c1-17(2,3)25-16(23)20-13(15(22)24-4)7-8-14(21)10-5-6-11(18)12(19)9-10/h5-6,9,13H,7-8H2,1-4H3,(H,20,23)/t13-/m0/s1
InChIKeyXIWQSNQYYMQENV-ZDUSSCGKSA-N
MW357.35 g/mol
LogP2.99
Rot. Bonds6

About methyl (2S)-5-(3,4-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate

methyl (2S)-5-(3,4-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate (PubChem CID 67458709) has the molecular formula C17H21F2NO5 and a molecular weight of 357.35 g/mol. Its IUPAC name is methyl (2S)-5-(3,4-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate.

Molecular Properties

Compound Namemethyl (2S)-5-(3,4-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
PubChem CID67458709
Molecular FormulaC17H21F2NO5
Molecular Weight357.35 g/mol
Exact Mass357.14
IUPAC Namemethyl (2S)-5-(3,4-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
SMILESCOC(=O)[C@H](CCC(=O)c1ccc(F)c(F)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H21F2NO5/c1-17(2,3)25-16(23)20-13(15(22)24-4)7-8-14(21)10-5-6-11(18)12(19)9-10/h5-6,9,13H,7-8H2,1-4H3,(H,20,23)/t13-/m0/s1
InChIKeyXIWQSNQYYMQENV-ZDUSSCGKSA-N
XLogP2.99
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.35
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-5-(3,4-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate?
The IUPAC name of methyl (2S)-5-(3,4-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate (CID 67458709) is methyl (2S)-5-(3,4-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate.
What is the SMILES notation for methyl (2S)-5-(3,4-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate?
The canonical SMILES for methyl (2S)-5-(3,4-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate is COC(=O)[C@H](CCC(=O)c1ccc(F)c(F)c1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S)-5-(3,4-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate?
The InChIKey is XIWQSNQYYMQENV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H21F2NO5/c1-17(2,3)25-16(23)20-13(15(22)24-4)7-8-14(21)10-5-6-11(18)12(19)9-10/h5-6,9,13H,7-8H2,1-4H3,(H,20,23)/t13-/m0/s1.
What are the key properties of methyl (2S)-5-(3,4-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate?
methyl (2S)-5-(3,4-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate has a molecular weight of 357.35 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-5-(3,4-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate is sourced from PubChem (CID 67458709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).