2-[2-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoic acid

C13H18N2O5 — CID 68673808

IUPAC2-[2-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoic acid
SMILESCCCCC(NC(=O)C(C)N1C(=O)C=CC1=O)C(=O)O
InChIInChI=1S/C13H18N2O5/c1-3-4-5-9(13(19)20)14-12(18)8(2)15-10(16)6-7-11(15)17/h6-9H,3-5H2,1-2H3,(H,14,18)(H,19,20)
InChIKeyOAFVLVSVCPNQPL-UHFFFAOYSA-N
MW282.30 g/mol
LogP0.06
Rot. Bonds7

About 2-[2-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoic acid

2-[2-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoic acid (PubChem CID 68673808) has the molecular formula C13H18N2O5 and a molecular weight of 282.30 g/mol. Its IUPAC name is 2-[2-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoic acid.

Molecular Properties

Compound Name2-[2-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoic acid
PubChem CID68673808
Molecular FormulaC13H18N2O5
Molecular Weight282.30 g/mol
Exact Mass282.12
IUPAC Name2-[2-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoic acid
SMILESCCCCC(NC(=O)C(C)N1C(=O)C=CC1=O)C(=O)O
InChIInChI=1S/C13H18N2O5/c1-3-4-5-9(13(19)20)14-12(18)8(2)15-10(16)6-7-11(15)17/h6-9H,3-5H2,1-2H3,(H,14,18)(H,19,20)
InChIKeyOAFVLVSVCPNQPL-UHFFFAOYSA-N
XLogP0.06
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 50.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Acrylamidohexanoic acid
CID 22476910
(2S)-2-(methoxycarbonylamino)-6-(prop-2-enoylamino)hexanoic acid
CID 71452150
H-Lys(crotonyl)-OH
CID 91811002
Maleimidocaproic acid
CID 22352954
Crotonyllysine
CID 22838750
Acryloyllysine
CID 53855319
(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
Maleimidocaproyl valine
CID 66850554
(S)-6-Acrylamido-2-aminohexanoic acid
CID 11641210
N6-(3-(2,5-Dihydro-2,5-dioxo-1H-pyrrol-1-yl)-1-oxopropyl)-L-lysine
CID 59776303
(2S)-6-amino-2-[tert-butyl-[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]hexanoic acid;2,2,2-trifluoroacetic acid
CID 124091365

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoic acid?
The IUPAC name of 2-[2-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoic acid (CID 68673808) is 2-[2-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoic acid.
What is the SMILES notation for 2-[2-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoic acid?
The canonical SMILES for 2-[2-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoic acid is CCCCC(NC(=O)C(C)N1C(=O)C=CC1=O)C(=O)O.
What is the InChIKey of 2-[2-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoic acid?
The InChIKey is OAFVLVSVCPNQPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5/c1-3-4-5-9(13(19)20)14-12(18)8(2)15-10(16)6-7-11(15)17/h6-9H,3-5H2,1-2H3,(H,14,18)(H,19,20).
What are the key properties of 2-[2-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoic acid?
2-[2-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoic acid has a molecular weight of 282.30 g/mol, XLogP of 0.06, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoic acid is sourced from PubChem (CID 68673808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).