4-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoylamino]-2-methylbutanoic acid

C13H27N3O3 — CID 80540539

IUPAC4-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoylamino]-2-methylbutanoic acid
SMILESCC(CCNC(=O)NCC(C)(C)CN(C)C)C(=O)O
InChIInChI=1S/C13H27N3O3/c1-10(11(17)18)6-7-14-12(19)15-8-13(2,3)9-16(4)5/h10H,6-9H2,1-5H3,(H,17,18)(H2,14,15,19)
InChIKeyRRTQLUIFVZOWER-UHFFFAOYSA-N
MW273.38 g/mol
LogP0.98
Rot. Bonds8

About 4-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoylamino]-2-methylbutanoic acid

4-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoylamino]-2-methylbutanoic acid (PubChem CID 80540539) has the molecular formula C13H27N3O3 and a molecular weight of 273.38 g/mol. Its IUPAC name is 4-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoylamino]-2-methylbutanoic acid.

Molecular Properties

Compound Name4-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoylamino]-2-methylbutanoic acid
PubChem CID80540539
Molecular FormulaC13H27N3O3
Molecular Weight273.38 g/mol
Exact Mass273.21
IUPAC Name4-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoylamino]-2-methylbutanoic acid
SMILESCC(CCNC(=O)NCC(C)(C)CN(C)C)C(=O)O
InChIInChI=1S/C13H27N3O3/c1-10(11(17)18)6-7-14-12(19)15-8-13(2,3)9-16(4)5/h10H,6-9H2,1-5H3,(H,17,18)(H2,14,15,19)
InChIKeyRRTQLUIFVZOWER-UHFFFAOYSA-N
XLogP0.98
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 4-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoylamino]-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

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoylamino]-2-methylbutanoic acid?
The IUPAC name of 4-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoylamino]-2-methylbutanoic acid (CID 80540539) is 4-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoylamino]-2-methylbutanoic acid.
What is the SMILES notation for 4-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoylamino]-2-methylbutanoic acid?
The canonical SMILES for 4-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoylamino]-2-methylbutanoic acid is CC(CCNC(=O)NCC(C)(C)CN(C)C)C(=O)O.
What is the InChIKey of 4-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoylamino]-2-methylbutanoic acid?
The InChIKey is RRTQLUIFVZOWER-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3O3/c1-10(11(17)18)6-7-14-12(19)15-8-13(2,3)9-16(4)5/h10H,6-9H2,1-5H3,(H,17,18)(H2,14,15,19).
What are the key properties of 4-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoylamino]-2-methylbutanoic acid?
4-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoylamino]-2-methylbutanoic acid has a molecular weight of 273.38 g/mol, XLogP of 0.98, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoylamino]-2-methylbutanoic acid is sourced from PubChem (CID 80540539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).