3-[[2-amino-6-(2,5-dioxopyrrol-1-yl)hexanoyl]amino]propanoic acid

C13H19N3O5 — CID 19975112

IUPAC3-[[2-amino-6-(2,5-dioxopyrrol-1-yl)hexanoyl]amino]propanoic acid
SMILESNC(CCCCN1C(=O)C=CC1=O)C(=O)NCCC(=O)O
InChIInChI=1S/C13H19N3O5/c14-9(13(21)15-7-6-12(19)20)3-1-2-8-16-10(17)4-5-11(16)18/h4-5,9H,1-3,6-8,14H2,(H,15,21)(H,19,20)
InChIKeyGSOMBNLUMZJCQV-UHFFFAOYSA-N
MW297.31 g/mol
LogP-1.00
Rot. Bonds9

About 3-[[2-amino-6-(2,5-dioxopyrrol-1-yl)hexanoyl]amino]propanoic acid

3-[[2-amino-6-(2,5-dioxopyrrol-1-yl)hexanoyl]amino]propanoic acid (PubChem CID 19975112) has the molecular formula C13H19N3O5 and a molecular weight of 297.31 g/mol. Its IUPAC name is 3-[[2-amino-6-(2,5-dioxopyrrol-1-yl)hexanoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-amino-6-(2,5-dioxopyrrol-1-yl)hexanoyl]amino]propanoic acid
PubChem CID19975112
Molecular FormulaC13H19N3O5
Molecular Weight297.31 g/mol
Exact Mass297.13
IUPAC Name3-[[2-amino-6-(2,5-dioxopyrrol-1-yl)hexanoyl]amino]propanoic acid
SMILESNC(CCCCN1C(=O)C=CC1=O)C(=O)NCCC(=O)O
InChIInChI=1S/C13H19N3O5/c14-9(13(21)15-7-6-12(19)20)3-1-2-8-16-10(17)4-5-11(16)18/h4-5,9H,1-3,6-8,14H2,(H,15,21)(H,19,20)
InChIKeyGSOMBNLUMZJCQV-UHFFFAOYSA-N
XLogP-1.00
TPSA129.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 5-1.00
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

2-Amino-6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoic acid
CID 57885144
N-(5,6-Diamino-6-oxohexyl)-2,5-dihydro-2,5-dioxo-1H-pyrrole-1-propanamide, (S)-
CID 57832067
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
(2R)-6-amino-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]hexanoic acid;2,2,2-trifluoroacetic acid
CID 175290419
N-(2-Maleimidoethyl)-6-aminohexanamide, Trifluoroacetic Acid Salt
CID 45039676
(2S)-2-amino-6-(2,5-dioxopyrrol-1-yl)hexanoic acid
CID 10513405
(2R)-2-amino-6-(2,5-dioxopyrrol-1-yl)hexanoic acid
CID 10513406
6-Amino-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoic acid
CID 18671256
(2S)-6-amino-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]hexanoic acid
CID 20677112

Frequently Asked Questions

What is the IUPAC name of 3-[[2-amino-6-(2,5-dioxopyrrol-1-yl)hexanoyl]amino]propanoic acid?
The IUPAC name of 3-[[2-amino-6-(2,5-dioxopyrrol-1-yl)hexanoyl]amino]propanoic acid (CID 19975112) is 3-[[2-amino-6-(2,5-dioxopyrrol-1-yl)hexanoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[2-amino-6-(2,5-dioxopyrrol-1-yl)hexanoyl]amino]propanoic acid?
The canonical SMILES for 3-[[2-amino-6-(2,5-dioxopyrrol-1-yl)hexanoyl]amino]propanoic acid is NC(CCCCN1C(=O)C=CC1=O)C(=O)NCCC(=O)O.
What is the InChIKey of 3-[[2-amino-6-(2,5-dioxopyrrol-1-yl)hexanoyl]amino]propanoic acid?
The InChIKey is GSOMBNLUMZJCQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O5/c14-9(13(21)15-7-6-12(19)20)3-1-2-8-16-10(17)4-5-11(16)18/h4-5,9H,1-3,6-8,14H2,(H,15,21)(H,19,20).
What are the key properties of 3-[[2-amino-6-(2,5-dioxopyrrol-1-yl)hexanoyl]amino]propanoic acid?
3-[[2-amino-6-(2,5-dioxopyrrol-1-yl)hexanoyl]amino]propanoic acid has a molecular weight of 297.31 g/mol, XLogP of -1.00, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-amino-6-(2,5-dioxopyrrol-1-yl)hexanoyl]amino]propanoic acid is sourced from PubChem (CID 19975112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).