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

C12H17N3O5 — CID 176610853

IUPAC6-amino-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]hexanoic acid
SMILESNCCCCC(NC(=O)CN1C(=O)C=CC1=O)C(=O)O
InChIInChI=1S/C12H17N3O5/c13-6-2-1-3-8(12(19)20)14-9(16)7-15-10(17)4-5-11(15)18/h4-5,8H,1-3,6-7,13H2,(H,14,16)(H,19,20)
InChIKeyMGDYOZAURNOGKO-UHFFFAOYSA-N
MW283.28 g/mol
LogP-1.39
Rot. Bonds8

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

6-amino-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]hexanoic acid (PubChem CID 176610853) has the molecular formula C12H17N3O5 and a molecular weight of 283.28 g/mol. Its IUPAC name is 6-amino-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]hexanoic acid.

Molecular Properties

Compound Name6-amino-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]hexanoic acid
PubChem CID176610853
Molecular FormulaC12H17N3O5
Molecular Weight283.28 g/mol
Exact Mass283.12
IUPAC Name6-amino-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]hexanoic acid
SMILESNCCCCC(NC(=O)CN1C(=O)C=CC1=O)C(=O)O
InChIInChI=1S/C12H17N3O5/c13-6-2-1-3-8(12(19)20)14-9(16)7-15-10(17)4-5-11(15)18/h4-5,8H,1-3,6-7,13H2,(H,14,16)(H,19,20)
InChIKeyMGDYOZAURNOGKO-UHFFFAOYSA-N
XLogP-1.39
TPSA129.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 5-1.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

(2R)-6-amino-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]hexanoic acid
CID 140938922
(2S)-6-amino-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoic acid
CID 69465675
(2S)-6-amino-2-[(2-aminoacetyl)amino]hexanoic acid
CID 3080576
(2S)-6-(2,5-dioxopyrrol-1-yl)-2-[[2-(methylamino)acetyl]amino]hexanoic acid;hydrochloride
CID 72713182
4-amino-2-[[2-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]acetyl]amino]acetyl]amino]-4-oxobutanoic acid
CID 130469407
(2S)-6-amino-2-(8-aminooctanoylamino)hexanoic acid
CID 118249963
6-amino-2-(6-aminohexanoylamino)hexanoic acid
CID 19028400
(2R)-6-amino-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]hexanoic acid
CID 100941832
N-(5-aminopentyl)-2-(2,5-dioxopyrrol-1-yl)acetamide
CID 169116730
(2S)-6-amino-2-(3-oxobutanoylamino)hexanoic acid
CID 166492381
(2S)-2,6-bis[4-(2,5-dioxopyrrol-1-yl)butanoylamino]hexanoic acid
CID 149461686
4-amino-2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoylamino]-4-oxobutanoic acid
CID 175377937

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]hexanoic acid?
The IUPAC name of 6-amino-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]hexanoic acid (CID 176610853) is 6-amino-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]hexanoic acid.
What is the SMILES notation for 6-amino-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]hexanoic acid?
The canonical SMILES for 6-amino-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]hexanoic acid is NCCCCC(NC(=O)CN1C(=O)C=CC1=O)C(=O)O.
What is the InChIKey of 6-amino-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]hexanoic acid?
The InChIKey is MGDYOZAURNOGKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O5/c13-6-2-1-3-8(12(19)20)14-9(16)7-15-10(17)4-5-11(15)18/h4-5,8H,1-3,6-7,13H2,(H,14,16)(H,19,20).
What are the key properties of 6-amino-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]hexanoic acid?
6-amino-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]hexanoic acid has a molecular weight of 283.28 g/mol, XLogP of -1.39, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]hexanoic acid is sourced from PubChem (CID 176610853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).