3-[[amino-[4-(2,5-dioxopyrrol-1-yl)butanoyl]amino]methyl]-5-methylhexanoic acid

C16H25N3O5 — CID 122541548

IUPAC3-[[amino-[4-(2,5-dioxopyrrol-1-yl)butanoyl]amino]methyl]-5-methylhexanoic acid
SMILESCC(C)CC(CC(=O)O)CN(N)C(=O)CCCN1C(=O)C=CC1=O
InChIInChI=1S/C16H25N3O5/c1-11(2)8-12(9-16(23)24)10-19(17)15(22)4-3-7-18-13(20)5-6-14(18)21/h5-6,11-12H,3-4,7-10,17H2,1-2H3,(H,23,24)
InChIKeyDNXSYGXVBUKBQQ-UHFFFAOYSA-N
MW339.39 g/mol
LogP0.53
Rot. Bonds10

About 3-[[amino-[4-(2,5-dioxopyrrol-1-yl)butanoyl]amino]methyl]-5-methylhexanoic acid

3-[[amino-[4-(2,5-dioxopyrrol-1-yl)butanoyl]amino]methyl]-5-methylhexanoic acid (PubChem CID 122541548) has the molecular formula C16H25N3O5 and a molecular weight of 339.39 g/mol. Its IUPAC name is 3-[[amino-[4-(2,5-dioxopyrrol-1-yl)butanoyl]amino]methyl]-5-methylhexanoic acid.

Molecular Properties

Compound Name3-[[amino-[4-(2,5-dioxopyrrol-1-yl)butanoyl]amino]methyl]-5-methylhexanoic acid
PubChem CID122541548
Molecular FormulaC16H25N3O5
Molecular Weight339.39 g/mol
Exact Mass339.18
IUPAC Name3-[[amino-[4-(2,5-dioxopyrrol-1-yl)butanoyl]amino]methyl]-5-methylhexanoic acid
SMILESCC(C)CC(CC(=O)O)CN(N)C(=O)CCCN1C(=O)C=CC1=O
InChIInChI=1S/C16H25N3O5/c1-11(2)8-12(9-16(23)24)10-19(17)15(22)4-3-7-18-13(20)5-6-14(18)21/h5-6,11-12H,3-4,7-10,17H2,1-2H3,(H,23,24)
InChIKeyDNXSYGXVBUKBQQ-UHFFFAOYSA-N
XLogP0.53
TPSA121.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-[[amino-[4-(2,5-dioxopyrrol-1-yl)butanoyl]amino]methyl]-5-methylhexanoic 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

(3S)-3-(aminomethyl)-5-methylhexanoic acid;N-(2,5-dioxopyrrol-1-yl)butanamide
CID 122512544
3-[[4-(2,5-Dioxopyrrol-1-yl)butanoylamino]methyl]-5-methylhexanoic acid
CID 122544064
4-[2-(2,5-Dioxopyrrol-1-yl)ethyl]-5-methylhexanoic acid
CID 64345164
6-(2,5-Dioxopyrrol-1-yl)-4-ethylhexanoic acid
CID 64351219
5-Methyl-3-[(3-methyl-2,5-dioxopyrrol-1-yl)methyl]hexanoic acid
CID 65523858
3-[(2,5-Dioxopyrrol-1-yl)methyl]-5-methylhexanoic acid
CID 65524056

Frequently Asked Questions

What is the IUPAC name of 3-[[amino-[4-(2,5-dioxopyrrol-1-yl)butanoyl]amino]methyl]-5-methylhexanoic acid?
The IUPAC name of 3-[[amino-[4-(2,5-dioxopyrrol-1-yl)butanoyl]amino]methyl]-5-methylhexanoic acid (CID 122541548) is 3-[[amino-[4-(2,5-dioxopyrrol-1-yl)butanoyl]amino]methyl]-5-methylhexanoic acid.
What is the SMILES notation for 3-[[amino-[4-(2,5-dioxopyrrol-1-yl)butanoyl]amino]methyl]-5-methylhexanoic acid?
The canonical SMILES for 3-[[amino-[4-(2,5-dioxopyrrol-1-yl)butanoyl]amino]methyl]-5-methylhexanoic acid is CC(C)CC(CC(=O)O)CN(N)C(=O)CCCN1C(=O)C=CC1=O.
What is the InChIKey of 3-[[amino-[4-(2,5-dioxopyrrol-1-yl)butanoyl]amino]methyl]-5-methylhexanoic acid?
The InChIKey is DNXSYGXVBUKBQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O5/c1-11(2)8-12(9-16(23)24)10-19(17)15(22)4-3-7-18-13(20)5-6-14(18)21/h5-6,11-12H,3-4,7-10,17H2,1-2H3,(H,23,24).
What are the key properties of 3-[[amino-[4-(2,5-dioxopyrrol-1-yl)butanoyl]amino]methyl]-5-methylhexanoic acid?
3-[[amino-[4-(2,5-dioxopyrrol-1-yl)butanoyl]amino]methyl]-5-methylhexanoic acid has a molecular weight of 339.39 g/mol, XLogP of 0.53, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[amino-[4-(2,5-dioxopyrrol-1-yl)butanoyl]amino]methyl]-5-methylhexanoic acid is sourced from PubChem (CID 122541548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).