4-[[2-(aminomethyl)-4,4-dimethylpentanoyl]amino]butanoic acid

C12H24N2O3 — CID 107471722

IUPAC4-[[2-(aminomethyl)-4,4-dimethylpentanoyl]amino]butanoic acid
SMILESCC(C)(C)CC(CN)C(=O)NCCCC(=O)O
InChIInChI=1S/C12H24N2O3/c1-12(2,3)7-9(8-13)11(17)14-6-4-5-10(15)16/h9H,4-8,13H2,1-3H3,(H,14,17)(H,15,16)
InChIKeyYNDUPRWKMYUUPB-UHFFFAOYSA-N
MW244.33 g/mol
LogP0.98
Rot. Bonds7

About 4-[[2-(aminomethyl)-4,4-dimethylpentanoyl]amino]butanoic acid

4-[[2-(aminomethyl)-4,4-dimethylpentanoyl]amino]butanoic acid (PubChem CID 107471722) has the molecular formula C12H24N2O3 and a molecular weight of 244.33 g/mol. Its IUPAC name is 4-[[2-(aminomethyl)-4,4-dimethylpentanoyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[2-(aminomethyl)-4,4-dimethylpentanoyl]amino]butanoic acid
PubChem CID107471722
Molecular FormulaC12H24N2O3
Molecular Weight244.33 g/mol
Exact Mass244.18
IUPAC Name4-[[2-(aminomethyl)-4,4-dimethylpentanoyl]amino]butanoic acid
SMILESCC(C)(C)CC(CN)C(=O)NCCCC(=O)O
InChIInChI=1S/C12H24N2O3/c1-12(2,3)7-9(8-13)11(17)14-6-4-5-10(15)16/h9H,4-8,13H2,1-3H3,(H,14,17)(H,15,16)
InChIKeyYNDUPRWKMYUUPB-UHFFFAOYSA-N
XLogP0.98
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[[2-(aminomethyl)-4,4-dimethylpentanoyl]amino]propanoic acid
CID 107471719
2-(aminomethyl)-4,4-dimethyl-N-(4-methylpentyl)pentanamide
CID 107471697
4-(2,3-diaminopropanoylamino)butanoic acid
CID 123677811
2-(aminomethyl)-N-[3-(diethylamino)propyl]-4,4-dimethylpentanamide
CID 107471013
2-(aminomethyl)-N-[3-(2-methoxyethoxy)propyl]-4,4-dimethylpentanamide
CID 107471842
2-(aminomethyl)-N-[3-(ethylamino)-3-oxopropyl]-4,4-dimethylpentanamide
CID 107472677
4-[[2-(aminomethyl)-4,4-dimethylpentanoyl]amino]-3-methoxybutanoic acid
CID 107472865
(4R)-4-[3-[[(2S)-3-amino-2-(tert-butylamino)propanoyl]amino]propylcarbamoyl]-6,6-dimethylheptanoic acid;methane
CID 157218068
2-(aminomethyl)-4,4-dimethyl-N-[4-[methyl(propan-2-yl)amino]butyl]pentanamide
CID 107471993
3-[[2-(aminomethyl)-4,4-dimethylpentanoyl]amino]-2-methylpropanoic acid
CID 107472063
4-[[2-(aminomethyl)-3-methylbutanoyl]amino]butanoic acid
CID 65227720
(4R)-4-[[5-(tert-butylamino)-4-oxopentyl]carbamoyl]-6,6-dimethylheptanoic acid;methane
CID 160891226

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(aminomethyl)-4,4-dimethylpentanoyl]amino]butanoic acid?
The IUPAC name of 4-[[2-(aminomethyl)-4,4-dimethylpentanoyl]amino]butanoic acid (CID 107471722) is 4-[[2-(aminomethyl)-4,4-dimethylpentanoyl]amino]butanoic acid.
What is the SMILES notation for 4-[[2-(aminomethyl)-4,4-dimethylpentanoyl]amino]butanoic acid?
The canonical SMILES for 4-[[2-(aminomethyl)-4,4-dimethylpentanoyl]amino]butanoic acid is CC(C)(C)CC(CN)C(=O)NCCCC(=O)O.
What is the InChIKey of 4-[[2-(aminomethyl)-4,4-dimethylpentanoyl]amino]butanoic acid?
The InChIKey is YNDUPRWKMYUUPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O3/c1-12(2,3)7-9(8-13)11(17)14-6-4-5-10(15)16/h9H,4-8,13H2,1-3H3,(H,14,17)(H,15,16).
What are the key properties of 4-[[2-(aminomethyl)-4,4-dimethylpentanoyl]amino]butanoic acid?
4-[[2-(aminomethyl)-4,4-dimethylpentanoyl]amino]butanoic acid has a molecular weight of 244.33 g/mol, XLogP of 0.98, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(aminomethyl)-4,4-dimethylpentanoyl]amino]butanoic acid is sourced from PubChem (CID 107471722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).