(2,5-dihydroxypyrrol-1-yl) 6-amino-2,2,4,4-tetramethyl-6-oxohexanoate

C14H22N2O5 — CID 123835500

IUPAC(2,5-dihydroxypyrrol-1-yl) 6-amino-2,2,4,4-tetramethyl-6-oxohexanoate
SMILESCC(C)(CC(N)=O)CC(C)(C)C(=O)On1c(O)ccc1O
InChIInChI=1S/C14H22N2O5/c1-13(2,7-9(15)17)8-14(3,4)12(20)21-16-10(18)5-6-11(16)19/h5-6,18-19H,7-8H2,1-4H3,(H2,15,17)
InChIKeyBRPFDDQGCJLYSQ-UHFFFAOYSA-N
MW298.34 g/mol
LogP1.17
Rot. Bonds6

About (2,5-dihydroxypyrrol-1-yl) 6-amino-2,2,4,4-tetramethyl-6-oxohexanoate

(2,5-dihydroxypyrrol-1-yl) 6-amino-2,2,4,4-tetramethyl-6-oxohexanoate (PubChem CID 123835500) has the molecular formula C14H22N2O5 and a molecular weight of 298.34 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 6-amino-2,2,4,4-tetramethyl-6-oxohexanoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 6-amino-2,2,4,4-tetramethyl-6-oxohexanoate
PubChem CID123835500
Molecular FormulaC14H22N2O5
Molecular Weight298.34 g/mol
Exact Mass298.15
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 6-amino-2,2,4,4-tetramethyl-6-oxohexanoate
SMILESCC(C)(CC(N)=O)CC(C)(C)C(=O)On1c(O)ccc1O
InChIInChI=1S/C14H22N2O5/c1-13(2,7-9(15)17)8-14(3,4)12(20)21-16-10(18)5-6-11(16)19/h5-6,18-19H,7-8H2,1-4H3,(H2,15,17)
InChIKeyBRPFDDQGCJLYSQ-UHFFFAOYSA-N
XLogP1.17
TPSA114.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2,5-Dihydroxypyrrol-1-yl) hexanoate
CID 53776568
(2,5-dihydroxypyrrol-1-yl) (2S)-2,6-diaminohexanoate
CID 53858988
Bis(2,5-dihydroxypyrrol-1-yl) hexanedioate
CID 54240968
(2,5-Dihydroxypyrrol-1-yl) hexadecanoate
CID 54247195
(2,5-Dihydroxypyrrol-1-yl) 3-methylbutanoate
CID 91597943
(2,5-Dihydroxypyrrol-1-yl) 6-[(2,2,2-trifluoroacetyl)amino]hexanoate
CID 54125299
(2,5-Dihydroxypyrrol-1-yl) 6-(6-deuteriohexan-2-ylamino)-6-oxohexanoate
CID 91158670
(2,5-Dihydroxypyrrol-1-yl) 6-formamidohexanoate
CID 53633447
(2,5-Dihydroxypyrrol-1-yl) pentadecanoate
CID 53684211
1-O-butyl 3-O-(2,5-dihydroxypyrrol-1-yl) 2-(4-aminobutyl)propanedioate
CID 53689682
(2,5-dihydroxypyrrol-1-yl) (2S)-2-acetamido-4-methylpentanoate
CID 53696439
(2,5-Dihydroxypyrrol-1-yl) dodecanoate
CID 53700173

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 6-amino-2,2,4,4-tetramethyl-6-oxohexanoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 6-amino-2,2,4,4-tetramethyl-6-oxohexanoate (CID 123835500) is (2,5-dihydroxypyrrol-1-yl) 6-amino-2,2,4,4-tetramethyl-6-oxohexanoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 6-amino-2,2,4,4-tetramethyl-6-oxohexanoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 6-amino-2,2,4,4-tetramethyl-6-oxohexanoate is CC(C)(CC(N)=O)CC(C)(C)C(=O)On1c(O)ccc1O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 6-amino-2,2,4,4-tetramethyl-6-oxohexanoate?
The InChIKey is BRPFDDQGCJLYSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O5/c1-13(2,7-9(15)17)8-14(3,4)12(20)21-16-10(18)5-6-11(16)19/h5-6,18-19H,7-8H2,1-4H3,(H2,15,17).
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 6-amino-2,2,4,4-tetramethyl-6-oxohexanoate?
(2,5-dihydroxypyrrol-1-yl) 6-amino-2,2,4,4-tetramethyl-6-oxohexanoate has a molecular weight of 298.34 g/mol, XLogP of 1.17, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 6-amino-2,2,4,4-tetramethyl-6-oxohexanoate is sourced from PubChem (CID 123835500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).