2,2-dimethyl-3-[[3-oxo-3-(propylamino)propyl]amino]propanoic acid

C11H22N2O3 — CID 79624064

IUPAC2,2-dimethyl-3-[[3-oxo-3-(propylamino)propyl]amino]propanoic acid
SMILESCCCNC(=O)CCNCC(C)(C)C(=O)O
InChIInChI=1S/C11H22N2O3/c1-4-6-13-9(14)5-7-12-8-11(2,3)10(15)16/h12H,4-8H2,1-3H3,(H,13,14)(H,15,16)
InChIKeyGSPAKRWLTJTHJF-UHFFFAOYSA-N
MW230.31 g/mol
LogP0.60
Rot. Bonds8

About 2,2-dimethyl-3-[[3-oxo-3-(propylamino)propyl]amino]propanoic acid

2,2-dimethyl-3-[[3-oxo-3-(propylamino)propyl]amino]propanoic acid (PubChem CID 79624064) has the molecular formula C11H22N2O3 and a molecular weight of 230.31 g/mol. Its IUPAC name is 2,2-dimethyl-3-[[3-oxo-3-(propylamino)propyl]amino]propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[[3-oxo-3-(propylamino)propyl]amino]propanoic acid
PubChem CID79624064
Molecular FormulaC11H22N2O3
Molecular Weight230.31 g/mol
Exact Mass230.16
IUPAC Name2,2-dimethyl-3-[[3-oxo-3-(propylamino)propyl]amino]propanoic acid
SMILESCCCNC(=O)CCNCC(C)(C)C(=O)O
InChIInChI=1S/C11H22N2O3/c1-4-6-13-9(14)5-7-12-8-11(2,3)10(15)16/h12H,4-8H2,1-3H3,(H,13,14)(H,15,16)
InChIKeyGSPAKRWLTJTHJF-UHFFFAOYSA-N
XLogP0.60
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 50.60
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

2,2-dimethyl-3-[[3-(methylamino)-3-oxopropyl]amino]propanoic acid
CID 79623755
3-[[2-(hydroxymethyl)-2-methylbutyl]amino]-N-propylpropanamide
CID 81418525
3-[[3-(cyclopropylamino)-3-oxopropyl]amino]-2,2-dimethylpropanoic acid
CID 79623575
2,2-dimethyl-3-(pentanoylamino)propanoic acid
CID 81367765
3-[[3-(aminomethylamino)-3-oxopropyl]amino]-N-propylpropanamide
CID 155228791
3-(2-tert-butylsulfonylethylamino)-N-propylpropanamide
CID 106723535
4,4-dimethyl-5-oxo-N-propylhexanamide
CID 88908325
3-(2-methylpropylamino)-N-propylpropanamide
CID 61059626
N-ethyl-3-[(2-hydroxy-2-methylpropyl)amino]propanamide
CID 65106246
N'-(2-amino-2-methylpropyl)-N-propylpentanediamide
CID 119630026
3-amino-3-methyl-N-[3-oxo-3-(propylamino)propyl]butanamide
CID 64678840
2,2-dimethyl-3-[2-(4-propylphenyl)ethylamino]propanoic acid
CID 115136637

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[[3-oxo-3-(propylamino)propyl]amino]propanoic acid?
The IUPAC name of 2,2-dimethyl-3-[[3-oxo-3-(propylamino)propyl]amino]propanoic acid (CID 79624064) is 2,2-dimethyl-3-[[3-oxo-3-(propylamino)propyl]amino]propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-[[3-oxo-3-(propylamino)propyl]amino]propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-[[3-oxo-3-(propylamino)propyl]amino]propanoic acid is CCCNC(=O)CCNCC(C)(C)C(=O)O.
What is the InChIKey of 2,2-dimethyl-3-[[3-oxo-3-(propylamino)propyl]amino]propanoic acid?
The InChIKey is GSPAKRWLTJTHJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O3/c1-4-6-13-9(14)5-7-12-8-11(2,3)10(15)16/h12H,4-8H2,1-3H3,(H,13,14)(H,15,16).
What are the key properties of 2,2-dimethyl-3-[[3-oxo-3-(propylamino)propyl]amino]propanoic acid?
2,2-dimethyl-3-[[3-oxo-3-(propylamino)propyl]amino]propanoic acid has a molecular weight of 230.31 g/mol, XLogP of 0.60, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[[3-oxo-3-(propylamino)propyl]amino]propanoic acid is sourced from PubChem (CID 79624064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).