tert-butyl 2-[[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutanoyl]amino]-3-methylbutanoate

C17H26N2O7 — CID 91156332

IUPACtert-butyl 2-[[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutanoyl]amino]-3-methylbutanoate
SMILESCC(C)C(NC(=O)CCC(=O)On1c(O)ccc1O)C(=O)OC(C)(C)C
InChIInChI=1S/C17H26N2O7/c1-10(2)15(16(24)25-17(3,4)5)18-11(20)6-9-14(23)26-19-12(21)7-8-13(19)22/h7-8,10,15,21-22H,6,9H2,1-5H3,(H,18,20)
InChIKeyFHFYGXBKMFEFHT-UHFFFAOYSA-N
MW370.40 g/mol
LogP1.12
Rot. Bonds7

About tert-butyl 2-[[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutanoyl]amino]-3-methylbutanoate

tert-butyl 2-[[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutanoyl]amino]-3-methylbutanoate (PubChem CID 91156332) has the molecular formula C17H26N2O7 and a molecular weight of 370.40 g/mol. Its IUPAC name is tert-butyl 2-[[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutanoyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Nametert-butyl 2-[[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutanoyl]amino]-3-methylbutanoate
PubChem CID91156332
Molecular FormulaC17H26N2O7
Molecular Weight370.40 g/mol
Exact Mass370.17
IUPAC Nametert-butyl 2-[[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutanoyl]amino]-3-methylbutanoate
SMILESCC(C)C(NC(=O)CCC(=O)On1c(O)ccc1O)C(=O)OC(C)(C)C
InChIInChI=1S/C17H26N2O7/c1-10(2)15(16(24)25-17(3,4)5)18-11(20)6-9-14(23)26-19-12(21)7-8-13(19)22/h7-8,10,15,21-22H,6,9H2,1-5H3,(H,18,20)
InChIKeyFHFYGXBKMFEFHT-UHFFFAOYSA-N
XLogP1.12
TPSA127.09 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.40
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

(2,5-dihydroxypyrrol-1-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoate
CID 54565824
(2,5-dihydroxypyrrol-1-yl) (2S)-6-amino-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate
CID 53653351
(2,5-dihydroxypyrrol-1-yl) (2S)-4-oxoazetidine-2-carboxylate
CID 53687125
(2,5-dihydroxypyrrol-1-yl) 2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]acetate
CID 53690615
(2,5-dihydroxypyrrol-1-yl) (2S)-2-acetamido-4-methylpentanoate
CID 53696439
(2,5-dihydroxypyrrol-1-yl) (2S)-2-[(2-methoxy-2-oxoethyl)amino]-3-methylbutanoate
CID 53772197
1-O-(2,5-dihydroxypyrrol-1-yl) 4-O-methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 53793902
(2,5-dihydroxypyrrol-1-yl) (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 53795865
(2R)-4-(2,5-dihydroxypyrrol-1-yl)oxy-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 53808918
(2,5-Dihydroxypyrrol-1-yl) 2-(prop-2-enoylamino)hexanoate
CID 53829520
(2,5-Dihydroxypyrrol-1-yl) 2-acetamidoacetate
CID 53922588
(2,5-Dihydroxypyrrol-1-yl) 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetyl]amino]acetate
CID 53925778

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutanoyl]amino]-3-methylbutanoate?
The IUPAC name of tert-butyl 2-[[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutanoyl]amino]-3-methylbutanoate (CID 91156332) is tert-butyl 2-[[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutanoyl]amino]-3-methylbutanoate.
What is the SMILES notation for tert-butyl 2-[[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutanoyl]amino]-3-methylbutanoate?
The canonical SMILES for tert-butyl 2-[[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutanoyl]amino]-3-methylbutanoate is CC(C)C(NC(=O)CCC(=O)On1c(O)ccc1O)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutanoyl]amino]-3-methylbutanoate?
The InChIKey is FHFYGXBKMFEFHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O7/c1-10(2)15(16(24)25-17(3,4)5)18-11(20)6-9-14(23)26-19-12(21)7-8-13(19)22/h7-8,10,15,21-22H,6,9H2,1-5H3,(H,18,20).
What are the key properties of tert-butyl 2-[[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutanoyl]amino]-3-methylbutanoate?
tert-butyl 2-[[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutanoyl]amino]-3-methylbutanoate has a molecular weight of 370.40 g/mol, XLogP of 1.12, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutanoyl]amino]-3-methylbutanoate is sourced from PubChem (CID 91156332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).