6-[2-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoic acid

C13H18N2O5 — CID 23079593

IUPAC6-[2-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoic acid
SMILESCC(C(=O)NCCCCCC(=O)O)N1C(=O)C=CC1=O
InChIInChI=1S/C13H18N2O5/c1-9(15-10(16)6-7-11(15)17)13(20)14-8-4-2-3-5-12(18)19/h6-7,9H,2-5,8H2,1H3,(H,14,20)(H,18,19)
InChIKeyHSTJNAQYZIPMGT-UHFFFAOYSA-N
MW282.30 g/mol
LogP0.06
Rot. Bonds8

About 6-[2-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoic acid

6-[2-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoic acid (PubChem CID 23079593) has the molecular formula C13H18N2O5 and a molecular weight of 282.30 g/mol. Its IUPAC name is 6-[2-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoic acid.

Molecular Properties

Compound Name6-[2-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoic acid
PubChem CID23079593
Molecular FormulaC13H18N2O5
Molecular Weight282.30 g/mol
Exact Mass282.12
IUPAC Name6-[2-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoic acid
SMILESCC(C(=O)NCCCCCC(=O)O)N1C(=O)C=CC1=O
InChIInChI=1S/C13H18N2O5/c1-9(15-10(16)6-7-11(15)17)13(20)14-8-4-2-3-5-12(18)19/h6-7,9H,2-5,8H2,1H3,(H,14,20)(H,18,19)
InChIKeyHSTJNAQYZIPMGT-UHFFFAOYSA-N
XLogP0.06
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

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)-2-[(2-aminoacetyl)amino]-6-(2,5-dioxopyrrol-1-yl)hexanoic acid;2,2,2-trifluoroacetic acid
CID 156171402
2-[(2-Aminoacetyl)amino]-6-(2,5-dioxopyrrol-1-yl)hexanoic acid;2,2,2-trifluoroacetic acid
CID 156171404
(2S)-6-amino-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]hexanoic acid;2,2,2-trifluoroacetic acid
CID 175290400

Frequently Asked Questions

What is the IUPAC name of 6-[2-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoic acid?
The IUPAC name of 6-[2-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoic acid (CID 23079593) is 6-[2-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoic acid.
What is the SMILES notation for 6-[2-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoic acid?
The canonical SMILES for 6-[2-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoic acid is CC(C(=O)NCCCCCC(=O)O)N1C(=O)C=CC1=O.
What is the InChIKey of 6-[2-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoic acid?
The InChIKey is HSTJNAQYZIPMGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5/c1-9(15-10(16)6-7-11(15)17)13(20)14-8-4-2-3-5-12(18)19/h6-7,9H,2-5,8H2,1H3,(H,14,20)(H,18,19).
What are the key properties of 6-[2-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoic acid?
6-[2-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoic acid has a molecular weight of 282.30 g/mol, XLogP of 0.06, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoic acid is sourced from PubChem (CID 23079593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).