2-[6-(2,5-dihydroxypyrrol-1-yl)hexanoylamino]acetic acid

C12H18N2O5 — CID 123705922

IUPAC2-[6-(2,5-dihydroxypyrrol-1-yl)hexanoylamino]acetic acid
SMILESO=C(O)CNC(=O)CCCCCn1c(O)ccc1O
InChIInChI=1S/C12H18N2O5/c15-9(13-8-12(18)19)4-2-1-3-7-14-10(16)5-6-11(14)17/h5-6,16-17H,1-4,7-8H2,(H,13,15)(H,18,19)
InChIKeyXIJPOCRSSFSJBV-UHFFFAOYSA-N
MW270.29 g/mol
LogP0.66
Rot. Bonds8

About 2-[6-(2,5-dihydroxypyrrol-1-yl)hexanoylamino]acetic acid

2-[6-(2,5-dihydroxypyrrol-1-yl)hexanoylamino]acetic acid (PubChem CID 123705922) has the molecular formula C12H18N2O5 and a molecular weight of 270.29 g/mol. Its IUPAC name is 2-[6-(2,5-dihydroxypyrrol-1-yl)hexanoylamino]acetic acid.

Molecular Properties

Compound Name2-[6-(2,5-dihydroxypyrrol-1-yl)hexanoylamino]acetic acid
PubChem CID123705922
Molecular FormulaC12H18N2O5
Molecular Weight270.29 g/mol
Exact Mass270.12
IUPAC Name2-[6-(2,5-dihydroxypyrrol-1-yl)hexanoylamino]acetic acid
SMILESO=C(O)CNC(=O)CCCCCn1c(O)ccc1O
InChIInChI=1S/C12H18N2O5/c15-9(13-8-12(18)19)4-2-1-3-7-14-10(16)5-6-11(14)17/h5-6,16-17H,1-4,7-8H2,(H,13,15)(H,18,19)
InChIKeyXIJPOCRSSFSJBV-UHFFFAOYSA-N
XLogP0.66
TPSA111.79 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.29
LogP ≤ 50.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-6-amino-2-(2,5-dihydroxypyrrol-1-yl)hexanoic acid
CID 53646830
(2,5-dihydroxypyrrol-1-yl) (2S)-2,6-diaminohexanoate
CID 53858988
(2S)-5-amino-2-(2,5-dihydroxypyrrol-1-yl)pentanoic acid
CID 54113363
(2S)-5-(diaminomethylideneamino)-2-(2,5-dihydroxypyrrol-1-yl)pentanoic acid
CID 123914070
(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) 2-[(2,2,2-trifluoroacetyl)amino]acetate
CID 90885722
N-[13-(2,5-dihydroxypyrrol-1-yl)-12-oxotridecyl]-2,2,2-trifluoroacetamide
CID 91303808
(2,5-Dihydroxypyrrol-1-yl) 5-[(2,2,2-trifluoroacetyl)amino]pentanoate
CID 91522402
(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

Frequently Asked Questions

What is the IUPAC name of 2-[6-(2,5-dihydroxypyrrol-1-yl)hexanoylamino]acetic acid?
The IUPAC name of 2-[6-(2,5-dihydroxypyrrol-1-yl)hexanoylamino]acetic acid (CID 123705922) is 2-[6-(2,5-dihydroxypyrrol-1-yl)hexanoylamino]acetic acid.
What is the SMILES notation for 2-[6-(2,5-dihydroxypyrrol-1-yl)hexanoylamino]acetic acid?
The canonical SMILES for 2-[6-(2,5-dihydroxypyrrol-1-yl)hexanoylamino]acetic acid is O=C(O)CNC(=O)CCCCCn1c(O)ccc1O.
What is the InChIKey of 2-[6-(2,5-dihydroxypyrrol-1-yl)hexanoylamino]acetic acid?
The InChIKey is XIJPOCRSSFSJBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O5/c15-9(13-8-12(18)19)4-2-1-3-7-14-10(16)5-6-11(14)17/h5-6,16-17H,1-4,7-8H2,(H,13,15)(H,18,19).
What are the key properties of 2-[6-(2,5-dihydroxypyrrol-1-yl)hexanoylamino]acetic acid?
2-[6-(2,5-dihydroxypyrrol-1-yl)hexanoylamino]acetic acid has a molecular weight of 270.29 g/mol, XLogP of 0.66, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(2,5-dihydroxypyrrol-1-yl)hexanoylamino]acetic acid is sourced from PubChem (CID 123705922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).