4-[[3-(dimethylamino)propyl-methylcarbamoyl]amino]-2-methylbutanoic acid

C12H25N3O3 — CID 80541128

IUPAC4-[[3-(dimethylamino)propyl-methylcarbamoyl]amino]-2-methylbutanoic acid
SMILESCC(CCNC(=O)N(C)CCCN(C)C)C(=O)O
InChIInChI=1S/C12H25N3O3/c1-10(11(16)17)6-7-13-12(18)15(4)9-5-8-14(2)3/h10H,5-9H2,1-4H3,(H,13,18)(H,16,17)
InChIKeyOOPQYWWMHXQYKL-UHFFFAOYSA-N
MW259.35 g/mol
LogP0.69
Rot. Bonds8

About 4-[[3-(dimethylamino)propyl-methylcarbamoyl]amino]-2-methylbutanoic acid

4-[[3-(dimethylamino)propyl-methylcarbamoyl]amino]-2-methylbutanoic acid (PubChem CID 80541128) has the molecular formula C12H25N3O3 and a molecular weight of 259.35 g/mol. Its IUPAC name is 4-[[3-(dimethylamino)propyl-methylcarbamoyl]amino]-2-methylbutanoic acid.

Molecular Properties

Compound Name4-[[3-(dimethylamino)propyl-methylcarbamoyl]amino]-2-methylbutanoic acid
PubChem CID80541128
Molecular FormulaC12H25N3O3
Molecular Weight259.35 g/mol
Exact Mass259.19
IUPAC Name4-[[3-(dimethylamino)propyl-methylcarbamoyl]amino]-2-methylbutanoic acid
SMILESCC(CCNC(=O)N(C)CCCN(C)C)C(=O)O
InChIInChI=1S/C12H25N3O3/c1-10(11(16)17)6-7-13-12(18)15(4)9-5-8-14(2)3/h10H,5-9H2,1-4H3,(H,13,18)(H,16,17)
InChIKeyOOPQYWWMHXQYKL-UHFFFAOYSA-N
XLogP0.69
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[[3-(dimethylamino)propyl-methylcarbamoyl]amino]-2-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

2-methyl-5-[[methyl-[2-(methylamino)ethyl]carbamoyl]amino]pentanoic acid
CID 104686710
(2S)-4-[[2-(dimethylamino)ethyl-methylcarbamoyl]amino]-2-hydroxybutanoic acid
CID 107839988
2-methyl-4-[[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]carbamoyl]amino]butanoic acid
CID 106917283
4-[[[2-(ethylamino)-2-oxoethyl]-methylcarbamoyl]amino]-2-methylbutanoic acid
CID 80541817
4-[[(2-ethoxy-2-oxoethyl)-methylcarbamoyl]amino]-2-methylbutanoic acid
CID 80541797
(2S)-2-[[3-(dimethylamino)propyl-methylcarbamoyl]amino]-3-methylbutanoic acid
CID 63701166
4-[[butyl(ethyl)carbamoyl]amino]-2-methylbutanoic acid
CID 80540676
2-methyl-4-[[pentyl(propan-2-yl)carbamoyl]amino]butanoic acid
CID 80541783
2-[3-(dimethylamino)propylcarbamoyl-methylamino]propanoic acid
CID 62637183
2-methyl-4-[[methyl(2-methylbutan-2-yl)carbamoyl]amino]butanoic acid
CID 80541149
6-[[3-(dimethylamino)propyl-methylcarbamoyl]amino]-4,4-dimethylhexanoic acid
CID 65289219
3-[2-(dimethylamino)ethyl-[3-(dimethylamino)propyl]amino]-2-methylpropanoic acid
CID 82330442

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(dimethylamino)propyl-methylcarbamoyl]amino]-2-methylbutanoic acid?
The IUPAC name of 4-[[3-(dimethylamino)propyl-methylcarbamoyl]amino]-2-methylbutanoic acid (CID 80541128) is 4-[[3-(dimethylamino)propyl-methylcarbamoyl]amino]-2-methylbutanoic acid.
What is the SMILES notation for 4-[[3-(dimethylamino)propyl-methylcarbamoyl]amino]-2-methylbutanoic acid?
The canonical SMILES for 4-[[3-(dimethylamino)propyl-methylcarbamoyl]amino]-2-methylbutanoic acid is CC(CCNC(=O)N(C)CCCN(C)C)C(=O)O.
What is the InChIKey of 4-[[3-(dimethylamino)propyl-methylcarbamoyl]amino]-2-methylbutanoic acid?
The InChIKey is OOPQYWWMHXQYKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O3/c1-10(11(16)17)6-7-13-12(18)15(4)9-5-8-14(2)3/h10H,5-9H2,1-4H3,(H,13,18)(H,16,17).
What are the key properties of 4-[[3-(dimethylamino)propyl-methylcarbamoyl]amino]-2-methylbutanoic acid?
4-[[3-(dimethylamino)propyl-methylcarbamoyl]amino]-2-methylbutanoic acid has a molecular weight of 259.35 g/mol, XLogP of 0.69, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(dimethylamino)propyl-methylcarbamoyl]amino]-2-methylbutanoic acid is sourced from PubChem (CID 80541128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).