3-methyl-2-[[(9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)amino]methyl]butanoic acid

C15H27N3O3 — CID 79165647

IUPAC3-methyl-2-[[(9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)amino]methyl]butanoic acid
SMILESCC(C)C(CNC(=O)N1CCC2CCC(C1)N2C)C(=O)O
InChIInChI=1S/C15H27N3O3/c1-10(2)13(14(19)20)8-16-15(21)18-7-6-11-4-5-12(9-18)17(11)3/h10-13H,4-9H2,1-3H3,(H,16,21)(H,19,20)
InChIKeyZMDXQFVLLQGRLK-UHFFFAOYSA-N
MW297.40 g/mol
LogP1.22
Rot. Bonds4

About 3-methyl-2-[[(9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)amino]methyl]butanoic acid

3-methyl-2-[[(9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)amino]methyl]butanoic acid (PubChem CID 79165647) has the molecular formula C15H27N3O3 and a molecular weight of 297.40 g/mol. Its IUPAC name is 3-methyl-2-[[(9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)amino]methyl]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[[(9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)amino]methyl]butanoic acid
PubChem CID79165647
Molecular FormulaC15H27N3O3
Molecular Weight297.40 g/mol
Exact Mass297.21
IUPAC Name3-methyl-2-[[(9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)amino]methyl]butanoic acid
SMILESCC(C)C(CNC(=O)N1CCC2CCC(C1)N2C)C(=O)O
InChIInChI=1S/C15H27N3O3/c1-10(2)13(14(19)20)8-16-15(21)18-7-6-11-4-5-12(9-18)17(11)3/h10-13H,4-9H2,1-3H3,(H,16,21)(H,19,20)
InChIKeyZMDXQFVLLQGRLK-UHFFFAOYSA-N
XLogP1.22
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-methyl-2-[[(9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)amino]methyl]butanoic 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-[[(3,4-dihydroxypyrrolidine-1-carbonyl)amino]methyl]-3-methylbutanoic acid
CID 106670775
3-methyl-2-[[(4-methylazepane-1-carbonyl)amino]methyl]butanoic acid
CID 65226860
9-methyl-N-propan-2-yl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide
CID 115667395
(2R)-4-methyl-2-[(9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)amino]pentanoic acid
CID 79165632
2-[[(4,4-dimethylpiperidine-1-carbonyl)amino]methyl]-3-methylbutanoic acid
CID 65226496
2-[[(3-ethoxypiperidine-1-carbonyl)amino]methyl]-3-methylbutanoic acid
CID 65221372
2-[[[4-(cyclopropylmethyl)piperazine-1-carbonyl]amino]methyl]-3-methylbutanoic acid
CID 65223636
2-[[[4-(2-hydroxyethoxy)piperidine-1-carbonyl]amino]methyl]-3-methylbutanoic acid
CID 82015397
3-methyl-2-[[(1-methylpyrrolidine-3-carbonyl)amino]methyl]butanoic acid
CID 65219948
5-[(9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)amino]hexanoic acid
CID 82846094
3,3-dimethyl-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)butanoic acid
CID 116537295
3-chloro-2-methyl-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one
CID 79174324

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[(9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)amino]methyl]butanoic acid?
The IUPAC name of 3-methyl-2-[[(9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)amino]methyl]butanoic acid (CID 79165647) is 3-methyl-2-[[(9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)amino]methyl]butanoic acid.
What is the SMILES notation for 3-methyl-2-[[(9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)amino]methyl]butanoic acid?
The canonical SMILES for 3-methyl-2-[[(9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)amino]methyl]butanoic acid is CC(C)C(CNC(=O)N1CCC2CCC(C1)N2C)C(=O)O.
What is the InChIKey of 3-methyl-2-[[(9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)amino]methyl]butanoic acid?
The InChIKey is ZMDXQFVLLQGRLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O3/c1-10(2)13(14(19)20)8-16-15(21)18-7-6-11-4-5-12(9-18)17(11)3/h10-13H,4-9H2,1-3H3,(H,16,21)(H,19,20).
What are the key properties of 3-methyl-2-[[(9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)amino]methyl]butanoic acid?
3-methyl-2-[[(9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)amino]methyl]butanoic acid has a molecular weight of 297.40 g/mol, XLogP of 1.22, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[(9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)amino]methyl]butanoic acid is sourced from PubChem (CID 79165647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).