(2,5-dihydroxypyrrol-1-yl) 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

C15H24N2O6 — CID 54303934

IUPAC(2,5-dihydroxypyrrol-1-yl) 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
SMILESCC(C)(C)OC(=O)NCCCCCC(=O)On1c(O)ccc1O
InChIInChI=1S/C15H24N2O6/c1-15(2,3)22-14(21)16-10-6-4-5-7-13(20)23-17-11(18)8-9-12(17)19/h8-9,18-19H,4-7,10H2,1-3H3,(H,16,21)
InChIKeySGDROHAEOSKHHQ-UHFFFAOYSA-N
MW328.37 g/mol
LogP1.94
Rot. Bonds7

About (2,5-dihydroxypyrrol-1-yl) 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

(2,5-dihydroxypyrrol-1-yl) 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (PubChem CID 54303934) has the molecular formula C15H24N2O6 and a molecular weight of 328.37 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
PubChem CID54303934
Molecular FormulaC15H24N2O6
Molecular Weight328.37 g/mol
Exact Mass328.16
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
SMILESCC(C)(C)OC(=O)NCCCCCC(=O)On1c(O)ccc1O
InChIInChI=1S/C15H24N2O6/c1-15(2,3)22-14(21)16-10-6-4-5-7-13(20)23-17-11(18)8-9-12(17)19/h8-9,18-19H,4-7,10H2,1-3H3,(H,16,21)
InChIKeySGDROHAEOSKHHQ-UHFFFAOYSA-N
XLogP1.94
TPSA110.02 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2,5-dihydroxypyrrol-1-yl) (2S)-2,6-diaminohexanoate
CID 53858988
(2,5-Dihydroxypyrrol-1-yl) 6-(2,5-dioxopyrrol-1-yl)hexanoate
CID 54539923
(2,5-Dihydroxypyrrol-1-yl) 6-[(2,2,2-trifluoroacetyl)amino]hexanoate
CID 54125299
(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) 12-[(2,2,2-trifluoroacetyl)amino]dodecanoate
CID 90785219
(2,5-Dihydroxypyrrol-1-yl) 5-[(2,2,2-trifluoroacetyl)amino]pentanoate
CID 91522402
(2,5-Dihydroxypyrrol-1-yl) 6-[(1-fluorocyclooct-2-yne-1-carbonyl)amino]hexanoate
CID 123154022
(2,5-Dihydroxypyrrol-1-yl) 6-(nona-3,5-diynoylamino)-2-[(2,2,2-trifluoroacetyl)amino]hexanoate
CID 123293423
(2,5-Dihydroxypyrrol-1-yl) 6-[(1-fluorocyclooct-2-ene-1-carbonyl)amino]hexanoate
CID 123303776
(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) 6-formamidohexanoate
CID 53633447

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (CID 54303934) is (2,5-dihydroxypyrrol-1-yl) 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is CC(C)(C)OC(=O)NCCCCCC(=O)On1c(O)ccc1O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The InChIKey is SGDROHAEOSKHHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O6/c1-15(2,3)22-14(21)16-10-6-4-5-7-13(20)23-17-11(18)8-9-12(17)19/h8-9,18-19H,4-7,10H2,1-3H3,(H,16,21).
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
(2,5-dihydroxypyrrol-1-yl) 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate has a molecular weight of 328.37 g/mol, XLogP of 1.94, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is sourced from PubChem (CID 54303934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).