2-[(4-amino-4-oxobutyl)amino]-3-methoxy-2-methylpropanoic acid

C9H18N2O4 — CID 114999223

IUPAC2-[(4-amino-4-oxobutyl)amino]-3-methoxy-2-methylpropanoic acid
SMILESCOCC(C)(NCCCC(N)=O)C(=O)O
InChIInChI=1S/C9H18N2O4/c1-9(6-15-2,8(13)14)11-5-3-4-7(10)12/h11H,3-6H2,1-2H3,(H2,10,12)(H,13,14)
InChIKeyCNSQJPDLDCAAJS-UHFFFAOYSA-N
MW218.25 g/mol
LogP-0.67
Rot. Bonds8

About 2-[(4-amino-4-oxobutyl)amino]-3-methoxy-2-methylpropanoic acid

2-[(4-amino-4-oxobutyl)amino]-3-methoxy-2-methylpropanoic acid (PubChem CID 114999223) has the molecular formula C9H18N2O4 and a molecular weight of 218.25 g/mol. Its IUPAC name is 2-[(4-amino-4-oxobutyl)amino]-3-methoxy-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(4-amino-4-oxobutyl)amino]-3-methoxy-2-methylpropanoic acid
PubChem CID114999223
Molecular FormulaC9H18N2O4
Molecular Weight218.25 g/mol
Exact Mass218.13
IUPAC Name2-[(4-amino-4-oxobutyl)amino]-3-methoxy-2-methylpropanoic acid
SMILESCOCC(C)(NCCCC(N)=O)C(=O)O
InChIInChI=1S/C9H18N2O4/c1-9(6-15-2,8(13)14)11-5-3-4-7(10)12/h11H,3-6H2,1-2H3,(H2,10,12)(H,13,14)
InChIKeyCNSQJPDLDCAAJS-UHFFFAOYSA-N
XLogP-0.67
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 5-0.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[(4-amino-4-oxobutyl)amino]-3-methoxy-2-methylpropanoic 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

2-[4-(dimethylamino)butylamino]-3-methoxy-2-methylpropanoic acid
CID 115002811
4-methoxy-2-(3-methoxypropylamino)-2-methylbutanoic acid
CID 114998801
3-methoxy-2-methyl-2-[(2-methylcyclohexyl)methylamino]propanoic acid
CID 115002435
2-(3,3-dimethylbutanoylamino)-3-methoxy-2-methylpropanoic acid
CID 115910285
2-[(3-ethoxy-3-oxopropyl)amino]-2-methylpentanoic acid
CID 114991128
3-methoxy-2-methyl-2-(1,3-thiazol-2-ylmethylamino)propanoic acid
CID 115000886
2-(3-methoxypropylamino)-2-methyl-3-phenylpropanoic acid
CID 71564959
2-[2-(3-methoxypropoxy)ethylamino]-2-methylbutanoic acid
CID 103181366
hexanediamide;methoxymethane
CID 87287786
2-[2-(2-methoxyethoxy)ethylamino]-2-methylbutanoic acid
CID 78977075
2-(2,3-dimethylbutanoylamino)-3-methoxy-2-methylpropanoic acid
CID 115910298
2-(3-fluoropropylamino)-2-methylbutanoic acid
CID 81114600

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-4-oxobutyl)amino]-3-methoxy-2-methylpropanoic acid?
The IUPAC name of 2-[(4-amino-4-oxobutyl)amino]-3-methoxy-2-methylpropanoic acid (CID 114999223) is 2-[(4-amino-4-oxobutyl)amino]-3-methoxy-2-methylpropanoic acid.
What is the SMILES notation for 2-[(4-amino-4-oxobutyl)amino]-3-methoxy-2-methylpropanoic acid?
The canonical SMILES for 2-[(4-amino-4-oxobutyl)amino]-3-methoxy-2-methylpropanoic acid is COCC(C)(NCCCC(N)=O)C(=O)O.
What is the InChIKey of 2-[(4-amino-4-oxobutyl)amino]-3-methoxy-2-methylpropanoic acid?
The InChIKey is CNSQJPDLDCAAJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O4/c1-9(6-15-2,8(13)14)11-5-3-4-7(10)12/h11H,3-6H2,1-2H3,(H2,10,12)(H,13,14).
What are the key properties of 2-[(4-amino-4-oxobutyl)amino]-3-methoxy-2-methylpropanoic acid?
2-[(4-amino-4-oxobutyl)amino]-3-methoxy-2-methylpropanoic acid has a molecular weight of 218.25 g/mol, XLogP of -0.67, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-4-oxobutyl)amino]-3-methoxy-2-methylpropanoic acid is sourced from PubChem (CID 114999223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).