benzyl 4-(2,5-dihydroxypyrrol-1-yl)oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C20H26N2O7 — CID 91256902

IUPACbenzyl 4-(2,5-dihydroxypyrrol-1-yl)oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCC(C)(C)OC(=O)NC(CCOn1c(O)ccc1O)C(=O)OCc1ccccc1
InChIInChI=1S/C20H26N2O7/c1-20(2,3)29-19(26)21-15(11-12-28-22-16(23)9-10-17(22)24)18(25)27-13-14-7-5-4-6-8-14/h4-10,15,23-24H,11-13H2,1-3H3,(H,21,26)
InChIKeyANHWBBSGJMZYRP-UHFFFAOYSA-N
MW406.44 g/mol
LogP2.35
Rot. Bonds8

About benzyl 4-(2,5-dihydroxypyrrol-1-yl)oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

benzyl 4-(2,5-dihydroxypyrrol-1-yl)oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 91256902) has the molecular formula C20H26N2O7 and a molecular weight of 406.44 g/mol. Its IUPAC name is benzyl 4-(2,5-dihydroxypyrrol-1-yl)oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Namebenzyl 4-(2,5-dihydroxypyrrol-1-yl)oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID91256902
Molecular FormulaC20H26N2O7
Molecular Weight406.44 g/mol
Exact Mass406.17
IUPAC Namebenzyl 4-(2,5-dihydroxypyrrol-1-yl)oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCC(C)(C)OC(=O)NC(CCOn1c(O)ccc1O)C(=O)OCc1ccccc1
InChIInChI=1S/C20H26N2O7/c1-20(2,3)29-19(26)21-15(11-12-28-22-16(23)9-10-17(22)24)18(25)27-13-14-7-5-4-6-8-14/h4-10,15,23-24H,11-13H2,1-3H3,(H,21,26)
InChIKeyANHWBBSGJMZYRP-UHFFFAOYSA-N
XLogP2.35
TPSA119.25 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

dibenzyl (2R,7R)-2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]octanedioate
CID 10886402
1-O-benzyl 5-O-tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 51349741
dibenzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)heptanedioate
CID 91157508
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfonyloxybutanoate
CID 25212959
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 14420168
benzyl 4-(difluoromethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;molecular hydrogen
CID 144576408
benzyl (2S)-5-acetyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 23258206
benzyl (2S)-5-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate
CID 10250236
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoate
CID 11645794
benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate
CID 13384474
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate
CID 10734390
benzyl 5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate;ethanol
CID 66769945

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(2,5-dihydroxypyrrol-1-yl)oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of benzyl 4-(2,5-dihydroxypyrrol-1-yl)oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 91256902) is benzyl 4-(2,5-dihydroxypyrrol-1-yl)oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for benzyl 4-(2,5-dihydroxypyrrol-1-yl)oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for benzyl 4-(2,5-dihydroxypyrrol-1-yl)oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is CC(C)(C)OC(=O)NC(CCOn1c(O)ccc1O)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 4-(2,5-dihydroxypyrrol-1-yl)oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is ANHWBBSGJMZYRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O7/c1-20(2,3)29-19(26)21-15(11-12-28-22-16(23)9-10-17(22)24)18(25)27-13-14-7-5-4-6-8-14/h4-10,15,23-24H,11-13H2,1-3H3,(H,21,26).
What are the key properties of benzyl 4-(2,5-dihydroxypyrrol-1-yl)oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
benzyl 4-(2,5-dihydroxypyrrol-1-yl)oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 406.44 g/mol, XLogP of 2.35, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(2,5-dihydroxypyrrol-1-yl)oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 91256902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).