1-O-tert-butyl 5-O-(2,5-dihydroxypyrrol-1-yl) 2-(propanoylamino)pentanedioate

C16H24N2O7 — CID 91339780

IUPAC1-O-tert-butyl 5-O-(2,5-dihydroxypyrrol-1-yl) 2-(propanoylamino)pentanedioate
SMILESCCC(=O)NC(CCC(=O)On1c(O)ccc1O)C(=O)OC(C)(C)C
InChIInChI=1S/C16H24N2O7/c1-5-11(19)17-10(15(23)24-16(2,3)4)6-9-14(22)25-18-12(20)7-8-13(18)21/h7-8,10,20-21H,5-6,9H2,1-4H3,(H,17,19)
InChIKeyIXCCMOQMZGXAME-UHFFFAOYSA-N
MW356.38 g/mol
LogP0.87
Rot. Bonds7

About 1-O-tert-butyl 5-O-(2,5-dihydroxypyrrol-1-yl) 2-(propanoylamino)pentanedioate

1-O-tert-butyl 5-O-(2,5-dihydroxypyrrol-1-yl) 2-(propanoylamino)pentanedioate (PubChem CID 91339780) has the molecular formula C16H24N2O7 and a molecular weight of 356.38 g/mol. Its IUPAC name is 1-O-tert-butyl 5-O-(2,5-dihydroxypyrrol-1-yl) 2-(propanoylamino)pentanedioate.

Molecular Properties

Compound Name1-O-tert-butyl 5-O-(2,5-dihydroxypyrrol-1-yl) 2-(propanoylamino)pentanedioate
PubChem CID91339780
Molecular FormulaC16H24N2O7
Molecular Weight356.38 g/mol
Exact Mass356.16
IUPAC Name1-O-tert-butyl 5-O-(2,5-dihydroxypyrrol-1-yl) 2-(propanoylamino)pentanedioate
SMILESCCC(=O)NC(CCC(=O)On1c(O)ccc1O)C(=O)OC(C)(C)C
InChIInChI=1S/C16H24N2O7/c1-5-11(19)17-10(15(23)24-16(2,3)4)6-9-14(22)25-18-12(20)7-8-13(18)21/h7-8,10,20-21H,5-6,9H2,1-4H3,(H,17,19)
InChIKeyIXCCMOQMZGXAME-UHFFFAOYSA-N
XLogP0.87
TPSA127.09 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 50.87
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) 6-(nona-3,5-diynoylamino)-2-[(2,2,2-trifluoroacetyl)amino]hexanoate
CID 123293423
(2,5-dihydroxypyrrol-1-yl) (2S)-6-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoate
CID 123560838
(2,5-Dihydroxypyrrol-1-yl) 6-(6-deuteriohexan-2-ylamino)-6-oxohexanoate
CID 91158670
(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
(2,5-dihydroxypyrrol-1-yl) (2S)-6-amino-2-[(2-bromoacetyl)amino]hexanoate
CID 53781008
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

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 5-O-(2,5-dihydroxypyrrol-1-yl) 2-(propanoylamino)pentanedioate?
The IUPAC name of 1-O-tert-butyl 5-O-(2,5-dihydroxypyrrol-1-yl) 2-(propanoylamino)pentanedioate (CID 91339780) is 1-O-tert-butyl 5-O-(2,5-dihydroxypyrrol-1-yl) 2-(propanoylamino)pentanedioate.
What is the SMILES notation for 1-O-tert-butyl 5-O-(2,5-dihydroxypyrrol-1-yl) 2-(propanoylamino)pentanedioate?
The canonical SMILES for 1-O-tert-butyl 5-O-(2,5-dihydroxypyrrol-1-yl) 2-(propanoylamino)pentanedioate is CCC(=O)NC(CCC(=O)On1c(O)ccc1O)C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 5-O-(2,5-dihydroxypyrrol-1-yl) 2-(propanoylamino)pentanedioate?
The InChIKey is IXCCMOQMZGXAME-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O7/c1-5-11(19)17-10(15(23)24-16(2,3)4)6-9-14(22)25-18-12(20)7-8-13(18)21/h7-8,10,20-21H,5-6,9H2,1-4H3,(H,17,19).
What are the key properties of 1-O-tert-butyl 5-O-(2,5-dihydroxypyrrol-1-yl) 2-(propanoylamino)pentanedioate?
1-O-tert-butyl 5-O-(2,5-dihydroxypyrrol-1-yl) 2-(propanoylamino)pentanedioate has a molecular weight of 356.38 g/mol, XLogP of 0.87, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 5-O-(2,5-dihydroxypyrrol-1-yl) 2-(propanoylamino)pentanedioate is sourced from PubChem (CID 91339780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).