2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoic acid

C15H22N2O5 — CID 77196582

IUPAC2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)O
InChIInChI=1S/C15H22N2O5/c1-10(2)14(15(21)22)16-11(18)6-4-3-5-9-17-12(19)7-8-13(17)20/h7-8,10,14H,3-6,9H2,1-2H3,(H,16,18)(H,21,22)
InChIKeyOKLMYGIYGMPXPN-UHFFFAOYSA-N
MW310.35 g/mol
LogP0.70
Rot. Bonds9

About 2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoic acid

2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoic acid (PubChem CID 77196582) has the molecular formula C15H22N2O5 and a molecular weight of 310.35 g/mol. Its IUPAC name is 2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoic acid
PubChem CID77196582
Molecular FormulaC15H22N2O5
Molecular Weight310.35 g/mol
Exact Mass310.15
IUPAC Name2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)O
InChIInChI=1S/C15H22N2O5/c1-10(2)14(15(21)22)16-11(18)6-4-3-5-9-17-12(19)7-8-13(17)20/h7-8,10,14H,3-6,9H2,1-2H3,(H,16,18)(H,21,22)
InChIKeyOKLMYGIYGMPXPN-UHFFFAOYSA-N
XLogP0.70
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 50.70
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'}

Analyze 2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Crotonyllysine
CID 22838750
(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
Maleimido-caproyl-valine
CID 118277119
N6-(3-(2,5-Dihydro-2,5-dioxo-1H-pyrrol-1-yl)-1-oxopropyl)-L-lysine
CID 59776303
(2S)-2-[[(2R)-7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoic acid
CID 118669811
(2S)-2-[[(2S)-7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoic acid
CID 118669812
(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
2-[[7-(2,5-Dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoic acid
CID 130227293
(2S)-3-methyl-2-[[(2R)-1,1,1-trifluoro-7-(5-oxo-2H-pyrrol-1-yl)heptan-2-yl]amino]butanoic acid
CID 130252121
(2S)-3-methyl-2-[[(2S)-1,1,1-trifluoro-7-(5-oxo-2H-pyrrol-1-yl)heptan-2-yl]amino]butanoic acid
CID 138612254

Frequently Asked Questions

What is the IUPAC name of 2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoic acid?
The IUPAC name of 2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoic acid (CID 77196582) is 2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoic acid?
The canonical SMILES for 2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoic acid is CC(C)C(NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)O.
What is the InChIKey of 2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoic acid?
The InChIKey is OKLMYGIYGMPXPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O5/c1-10(2)14(15(21)22)16-11(18)6-4-3-5-9-17-12(19)7-8-13(17)20/h7-8,10,14H,3-6,9H2,1-2H3,(H,16,18)(H,21,22).
What are the key properties of 2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoic acid?
2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoic acid has a molecular weight of 310.35 g/mol, XLogP of 0.70, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoic acid is sourced from PubChem (CID 77196582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).