3-[butanoyl-[2-(dimethylamino)ethyl]amino]-2-methylpropanoic acid

C12H24N2O3 — CID 82323472

IUPAC3-[butanoyl-[2-(dimethylamino)ethyl]amino]-2-methylpropanoic acid
SMILESCCCC(=O)N(CCN(C)C)CC(C)C(=O)O
InChIInChI=1S/C12H24N2O3/c1-5-6-11(15)14(8-7-13(3)4)9-10(2)12(16)17/h10H,5-9H2,1-4H3,(H,16,17)
InChIKeyHXIKBRJOALOENJ-UHFFFAOYSA-N
MW244.33 g/mol
LogP0.90
Rot. Bonds8

About 3-[butanoyl-[2-(dimethylamino)ethyl]amino]-2-methylpropanoic acid

3-[butanoyl-[2-(dimethylamino)ethyl]amino]-2-methylpropanoic acid (PubChem CID 82323472) has the molecular formula C12H24N2O3 and a molecular weight of 244.33 g/mol. Its IUPAC name is 3-[butanoyl-[2-(dimethylamino)ethyl]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[butanoyl-[2-(dimethylamino)ethyl]amino]-2-methylpropanoic acid
PubChem CID82323472
Molecular FormulaC12H24N2O3
Molecular Weight244.33 g/mol
Exact Mass244.18
IUPAC Name3-[butanoyl-[2-(dimethylamino)ethyl]amino]-2-methylpropanoic acid
SMILESCCCC(=O)N(CCN(C)C)CC(C)C(=O)O
InChIInChI=1S/C12H24N2O3/c1-5-6-11(15)14(8-7-13(3)4)9-10(2)12(16)17/h10H,5-9H2,1-4H3,(H,16,17)
InChIKeyHXIKBRJOALOENJ-UHFFFAOYSA-N
XLogP0.90
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[butanoyl(2-hydroxyethyl)amino]-2-methylpropanoic acid
CID 82323422
3-[butanoyl-[3-(diethylamino)propyl]amino]-2-methylpropanoic acid
CID 82323456
2-[butanoyl-[2-(dimethylamino)ethyl]amino]acetic acid
CID 103802903
3-[butyl(propanoyl)amino]-2-methylpropanoic acid
CID 82323303
3-[2-carboxyethyl(propanoyl)amino]-2-methylpropanoic acid
CID 82323339
3-[ethyl(3-ethylsulfanylpropanoyl)amino]-2-methylpropanoic acid
CID 115731435
3-[(2-aminoacetyl)-ethylamino]-2-methylpropanoic acid
CID 62852267
3-[dibutylcarbamoyl(ethyl)amino]-2-methylpropanoic acid
CID 62853369
N-[2-(dimethylamino)ethyl]-4-hydroxy-N-(2-methylpropyl)butanamide
CID 79203472
3-[[2-(dimethylamino)ethyl-propylcarbamoyl]amino]-2-methylpropanoic acid
CID 62670484
3-[6-aminohexanoyl(ethyl)amino]-2-methylpropanoic acid
CID 62852815
3-[2-ethoxyethyl-[3-(2-methylpropoxy)propanoyl]amino]-2-methylpropanoic acid
CID 75383572

Frequently Asked Questions

What is the IUPAC name of 3-[butanoyl-[2-(dimethylamino)ethyl]amino]-2-methylpropanoic acid?
The IUPAC name of 3-[butanoyl-[2-(dimethylamino)ethyl]amino]-2-methylpropanoic acid (CID 82323472) is 3-[butanoyl-[2-(dimethylamino)ethyl]amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[butanoyl-[2-(dimethylamino)ethyl]amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[butanoyl-[2-(dimethylamino)ethyl]amino]-2-methylpropanoic acid is CCCC(=O)N(CCN(C)C)CC(C)C(=O)O.
What is the InChIKey of 3-[butanoyl-[2-(dimethylamino)ethyl]amino]-2-methylpropanoic acid?
The InChIKey is HXIKBRJOALOENJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O3/c1-5-6-11(15)14(8-7-13(3)4)9-10(2)12(16)17/h10H,5-9H2,1-4H3,(H,16,17).
What are the key properties of 3-[butanoyl-[2-(dimethylamino)ethyl]amino]-2-methylpropanoic acid?
3-[butanoyl-[2-(dimethylamino)ethyl]amino]-2-methylpropanoic acid has a molecular weight of 244.33 g/mol, XLogP of 0.90, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[butanoyl-[2-(dimethylamino)ethyl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 82323472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).