2-acetamido-6-(5-oxo-2H-pyrrol-1-yl)hexanoic acid

C12H18N2O4 — CID 90826157

IUPAC2-acetamido-6-(5-oxo-2H-pyrrol-1-yl)hexanoic acid
SMILESCC(=O)NC(CCCCN1CC=CC1=O)C(=O)O
InChIInChI=1S/C12H18N2O4/c1-9(15)13-10(12(17)18)5-2-3-7-14-8-4-6-11(14)16/h4,6,10H,2-3,5,7-8H2,1H3,(H,13,15)(H,17,18)
InChIKeyKPIOVXDGYHZYDD-UHFFFAOYSA-N
MW254.29 g/mol
LogP0.14
Rot. Bonds7

About 2-acetamido-6-(5-oxo-2H-pyrrol-1-yl)hexanoic acid

2-acetamido-6-(5-oxo-2H-pyrrol-1-yl)hexanoic acid (PubChem CID 90826157) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is 2-acetamido-6-(5-oxo-2H-pyrrol-1-yl)hexanoic acid.

Molecular Properties

Compound Name2-acetamido-6-(5-oxo-2H-pyrrol-1-yl)hexanoic acid
PubChem CID90826157
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Name2-acetamido-6-(5-oxo-2H-pyrrol-1-yl)hexanoic acid
SMILESCC(=O)NC(CCCCN1CC=CC1=O)C(=O)O
InChIInChI=1S/C12H18N2O4/c1-9(15)13-10(12(17)18)5-2-3-7-14-8-4-6-11(14)16/h4,6,10H,2-3,5,7-8H2,1H3,(H,13,15)(H,17,18)
InChIKeyKPIOVXDGYHZYDD-UHFFFAOYSA-N
XLogP0.14
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N2-(2-Methylacryloyl)-L-lysine
CID 18634837
Acrylamidohexanoic acid
CID 22476910
(2S)-2-(methoxycarbonylamino)-6-(prop-2-enoylamino)hexanoic acid
CID 71452150
H-Lys(crotonyl)-OH
CID 91811002
(S)-2-Amino-6-methacrylamidohexanoic acid
CID 18391586
(Acryloylamino)undecanoic acid
CID 19364831
Maleimidocaproic acid
CID 22352954
Crotonyllysine
CID 22838750
Acryloyllysine
CID 53855319
6-Methylacrylamidohexanoic acid
CID 54131804
(2S)-6-amino-2-(but-2-enoylamino)hexanoic acid
CID 54183329
2-Amino-6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoic acid
CID 57885144

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-6-(5-oxo-2H-pyrrol-1-yl)hexanoic acid?
The IUPAC name of 2-acetamido-6-(5-oxo-2H-pyrrol-1-yl)hexanoic acid (CID 90826157) is 2-acetamido-6-(5-oxo-2H-pyrrol-1-yl)hexanoic acid.
What is the SMILES notation for 2-acetamido-6-(5-oxo-2H-pyrrol-1-yl)hexanoic acid?
The canonical SMILES for 2-acetamido-6-(5-oxo-2H-pyrrol-1-yl)hexanoic acid is CC(=O)NC(CCCCN1CC=CC1=O)C(=O)O.
What is the InChIKey of 2-acetamido-6-(5-oxo-2H-pyrrol-1-yl)hexanoic acid?
The InChIKey is KPIOVXDGYHZYDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4/c1-9(15)13-10(12(17)18)5-2-3-7-14-8-4-6-11(14)16/h4,6,10H,2-3,5,7-8H2,1H3,(H,13,15)(H,17,18).
What are the key properties of 2-acetamido-6-(5-oxo-2H-pyrrol-1-yl)hexanoic acid?
2-acetamido-6-(5-oxo-2H-pyrrol-1-yl)hexanoic acid has a molecular weight of 254.29 g/mol, XLogP of 0.14, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-6-(5-oxo-2H-pyrrol-1-yl)hexanoic acid is sourced from PubChem (CID 90826157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).