benzyl (2S,5S)-6-(difluoromethoxy)-2-(methoxymethyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanoate

C21H29F2NO7 — CID 159079899

IUPACbenzyl (2S,5S)-6-(difluoromethoxy)-2-(methoxymethyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanoate
SMILESCOC[C@H](CC(=O)[C@H](COC(F)F)NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1
InChIInChI=1S/C21H29F2NO7/c1-21(2,3)31-20(27)24-16(13-30-19(22)23)17(25)10-15(12-28-4)18(26)29-11-14-8-6-5-7-9-14/h5-9,15-16,19H,10-13H2,1-4H3,(H,24,27)/t15-,16-/m0/s1
InChIKeyKASKLBOWKCIMKM-HOTGVXAUSA-N
MW445.46 g/mol
LogP3.08
Rot. Bonds12

About benzyl (2S,5S)-6-(difluoromethoxy)-2-(methoxymethyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanoate

benzyl (2S,5S)-6-(difluoromethoxy)-2-(methoxymethyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanoate (PubChem CID 159079899) has the molecular formula C21H29F2NO7 and a molecular weight of 445.46 g/mol. Its IUPAC name is benzyl (2S,5S)-6-(difluoromethoxy)-2-(methoxymethyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanoate.

Molecular Properties

Compound Namebenzyl (2S,5S)-6-(difluoromethoxy)-2-(methoxymethyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanoate
PubChem CID159079899
Molecular FormulaC21H29F2NO7
Molecular Weight445.46 g/mol
Exact Mass445.19
IUPAC Namebenzyl (2S,5S)-6-(difluoromethoxy)-2-(methoxymethyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanoate
SMILESCOC[C@H](CC(=O)[C@H](COC(F)F)NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1
InChIInChI=1S/C21H29F2NO7/c1-21(2,3)31-20(27)24-16(13-30-19(22)23)17(25)10-15(12-28-4)18(26)29-11-14-8-6-5-7-9-14/h5-9,15-16,19H,10-13H2,1-4H3,(H,24,27)/t15-,16-/m0/s1
InChIKeyKASKLBOWKCIMKM-HOTGVXAUSA-N
XLogP3.08
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.46
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze benzyl (2S,5S)-6-(difluoromethoxy)-2-(methoxymethyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanoate with MolForge

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Related Compounds

benzyl (2S)-3-(difluoromethoxy)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]propanoate
CID 118288437
benzyl (2S)-3-(difluoromethoxy)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoate
CID 118247987
benzyl (2S)-3-(difluoromethoxy)-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate
CID 144572353
benzyl 4-(difluoromethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;molecular hydrogen
CID 144576408
1-O-benzyl 4-O-tert-butyl (2S)-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4-phenylbutyl]butanedioate
CID 10602181
1-O-benzyl 4-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 10593023
benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate
CID 13384474
methyl (2S)-3-(difluoromethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 86775505
benzyl (2R,5S)-2-benzyl-5-[[(2S)-2-(difluoromethoxymethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-7-methyl-4-oxooctanoate
CID 159827829
benzyl (2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-sulfanylidenebutanoate
CID 86654757
benzyl (2S)-2-[[(2S)-4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-phenylpropanoate
CID 59217779
dibenzyl (2R,7R)-2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]octanedioate
CID 10886402

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,5S)-6-(difluoromethoxy)-2-(methoxymethyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanoate?
The IUPAC name of benzyl (2S,5S)-6-(difluoromethoxy)-2-(methoxymethyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanoate (CID 159079899) is benzyl (2S,5S)-6-(difluoromethoxy)-2-(methoxymethyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanoate.
What is the SMILES notation for benzyl (2S,5S)-6-(difluoromethoxy)-2-(methoxymethyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanoate?
The canonical SMILES for benzyl (2S,5S)-6-(difluoromethoxy)-2-(methoxymethyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanoate is COC[C@H](CC(=O)[C@H](COC(F)F)NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S,5S)-6-(difluoromethoxy)-2-(methoxymethyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanoate?
The InChIKey is KASKLBOWKCIMKM-HOTGVXAUSA-N. The full InChI is InChI=1S/C21H29F2NO7/c1-21(2,3)31-20(27)24-16(13-30-19(22)23)17(25)10-15(12-28-4)18(26)29-11-14-8-6-5-7-9-14/h5-9,15-16,19H,10-13H2,1-4H3,(H,24,27)/t15-,16-/m0/s1.
What are the key properties of benzyl (2S,5S)-6-(difluoromethoxy)-2-(methoxymethyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanoate?
benzyl (2S,5S)-6-(difluoromethoxy)-2-(methoxymethyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanoate has a molecular weight of 445.46 g/mol, XLogP of 3.08, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,5S)-6-(difluoromethoxy)-2-(methoxymethyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanoate is sourced from PubChem (CID 159079899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).