5-O-(2,5-dihydroxypyrrol-1-yl) 1-O-hex-5-ynyl 2-aminopentanedioate

C15H20N2O6 — CID 90820823

IUPAC5-O-(2,5-dihydroxypyrrol-1-yl) 1-O-hex-5-ynyl 2-aminopentanedioate
SMILESC#CCCCCOC(=O)C(N)CCC(=O)On1c(O)ccc1O
InChIInChI=1S/C15H20N2O6/c1-2-3-4-5-10-22-15(21)11(16)6-9-14(20)23-17-12(18)7-8-13(17)19/h1,7-8,11,18-19H,3-6,9-10,16H2
InChIKeyCDJUWYNNUPBDIJ-UHFFFAOYSA-N
MW324.33 g/mol
LogP0.31
Rot. Bonds9

About 5-O-(2,5-dihydroxypyrrol-1-yl) 1-O-hex-5-ynyl 2-aminopentanedioate

5-O-(2,5-dihydroxypyrrol-1-yl) 1-O-hex-5-ynyl 2-aminopentanedioate (PubChem CID 90820823) has the molecular formula C15H20N2O6 and a molecular weight of 324.33 g/mol. Its IUPAC name is 5-O-(2,5-dihydroxypyrrol-1-yl) 1-O-hex-5-ynyl 2-aminopentanedioate.

Molecular Properties

Compound Name5-O-(2,5-dihydroxypyrrol-1-yl) 1-O-hex-5-ynyl 2-aminopentanedioate
PubChem CID90820823
Molecular FormulaC15H20N2O6
Molecular Weight324.33 g/mol
Exact Mass324.13
IUPAC Name5-O-(2,5-dihydroxypyrrol-1-yl) 1-O-hex-5-ynyl 2-aminopentanedioate
SMILESC#CCCCCOC(=O)C(N)CCC(=O)On1c(O)ccc1O
InChIInChI=1S/C15H20N2O6/c1-2-3-4-5-10-22-15(21)11(16)6-9-14(20)23-17-12(18)7-8-13(17)19/h1,7-8,11,18-19H,3-6,9-10,16H2
InChIKeyCDJUWYNNUPBDIJ-UHFFFAOYSA-N
XLogP0.31
TPSA124.01 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 50.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(2,5-dihydroxypyrrol-1-yl) (2S)-2,6-diaminohexanoate
CID 53858988
bis(2,5-dihydroxypyrrol-1-yl) (2S)-2-aminopentanedioate
CID 54170576
(4S)-4-[(2,5-dihydroxypyrrol-1-yl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 54026875
(2,5-dihydroxypyrrol-1-yl) (2S,3S)-2-amino-3-methylpentanoate
CID 54261889
(4S)-4-amino-5-(2,5-dihydroxypyrrol-1-yl)oxy-5-oxopentanoic acid
CID 54427083
5-O-(2,5-dihydroxypyrrol-1-yl) 1-O-ethyl (2S)-2-aminopentanedioate
CID 57003326
5-O-(2,5-dihydroxypyrrol-1-yl) 1-O-ethyl pentanedioate
CID 90760505
1-O-tert-butyl 5-O-(2,5-dihydroxypyrrol-1-yl) 2-(3-propoxypropanoylamino)pentanedioate
CID 90883571
1-O-tert-butyl 5-O-(2,5-dihydroxypyrrol-1-yl) 2-(3-methoxypropanoylamino)pentanedioate
CID 91122613
5-O-tert-butyl 1-O-(2,5-dihydroxypyrrol-1-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 91207681
1-O-tert-butyl 5-O-(2,5-dihydroxypyrrol-1-yl) 2-(propanoylamino)pentanedioate
CID 91339780
Bis(3-ethenoxypropyl) 2-[[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutanoyl]amino]pentanedioate
CID 91357134

Frequently Asked Questions

What is the IUPAC name of 5-O-(2,5-dihydroxypyrrol-1-yl) 1-O-hex-5-ynyl 2-aminopentanedioate?
The IUPAC name of 5-O-(2,5-dihydroxypyrrol-1-yl) 1-O-hex-5-ynyl 2-aminopentanedioate (CID 90820823) is 5-O-(2,5-dihydroxypyrrol-1-yl) 1-O-hex-5-ynyl 2-aminopentanedioate.
What is the SMILES notation for 5-O-(2,5-dihydroxypyrrol-1-yl) 1-O-hex-5-ynyl 2-aminopentanedioate?
The canonical SMILES for 5-O-(2,5-dihydroxypyrrol-1-yl) 1-O-hex-5-ynyl 2-aminopentanedioate is C#CCCCCOC(=O)C(N)CCC(=O)On1c(O)ccc1O.
What is the InChIKey of 5-O-(2,5-dihydroxypyrrol-1-yl) 1-O-hex-5-ynyl 2-aminopentanedioate?
The InChIKey is CDJUWYNNUPBDIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O6/c1-2-3-4-5-10-22-15(21)11(16)6-9-14(20)23-17-12(18)7-8-13(17)19/h1,7-8,11,18-19H,3-6,9-10,16H2.
What are the key properties of 5-O-(2,5-dihydroxypyrrol-1-yl) 1-O-hex-5-ynyl 2-aminopentanedioate?
5-O-(2,5-dihydroxypyrrol-1-yl) 1-O-hex-5-ynyl 2-aminopentanedioate has a molecular weight of 324.33 g/mol, XLogP of 0.31, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-(2,5-dihydroxypyrrol-1-yl) 1-O-hex-5-ynyl 2-aminopentanedioate is sourced from PubChem (CID 90820823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).