2-[(2,2-dimethylpropanoylamino)methyl]-4,4-dimethylpentanoic acid

C13H25NO3 — CID 107473759

IUPAC2-[(2,2-dimethylpropanoylamino)methyl]-4,4-dimethylpentanoic acid
SMILESCC(C)(C)CC(CNC(=O)C(C)(C)C)C(=O)O
InChIInChI=1S/C13H25NO3/c1-12(2,3)7-9(10(15)16)8-14-11(17)13(4,5)6/h9H,7-8H2,1-6H3,(H,14,17)(H,15,16)
InChIKeyGIXQYPLZYLGDOT-UHFFFAOYSA-N
MW243.35 g/mol
LogP2.29
Rot. Bonds4

About 2-[(2,2-dimethylpropanoylamino)methyl]-4,4-dimethylpentanoic acid

2-[(2,2-dimethylpropanoylamino)methyl]-4,4-dimethylpentanoic acid (PubChem CID 107473759) has the molecular formula C13H25NO3 and a molecular weight of 243.35 g/mol. Its IUPAC name is 2-[(2,2-dimethylpropanoylamino)methyl]-4,4-dimethylpentanoic acid.

Molecular Properties

Compound Name2-[(2,2-dimethylpropanoylamino)methyl]-4,4-dimethylpentanoic acid
PubChem CID107473759
Molecular FormulaC13H25NO3
Molecular Weight243.35 g/mol
Exact Mass243.18
IUPAC Name2-[(2,2-dimethylpropanoylamino)methyl]-4,4-dimethylpentanoic acid
SMILESCC(C)(C)CC(CNC(=O)C(C)(C)C)C(=O)O
InChIInChI=1S/C13H25NO3/c1-12(2,3)7-9(10(15)16)8-14-11(17)13(4,5)6/h9H,7-8H2,1-6H3,(H,14,17)(H,15,16)
InChIKeyGIXQYPLZYLGDOT-UHFFFAOYSA-N
XLogP2.29
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[(2-amino-2-methylbutanoyl)amino]methyl]-4,4-dimethylpentanoic acid
CID 107475584
N-(2-amino-4,4-dimethylpentyl)-2,2-dimethylpropanamide
CID 107158412
3-(2,2-dimethylpropanoylamino)-2-hydroxypropanoic acid
CID 66166212
2-[(2,2-dimethylpropanoylamino)methyl]-3-(4-propan-2-ylcyclohexyl)propanoic acid
CID 165477792
2-[(2-aminoethylcarbamoylamino)methyl]-4,4-dimethylpentanoic acid
CID 107474087
4,4-dimethyl-2-[(pentanoylamino)methyl]pentanoic acid
CID 107474192
4,4-dimethyl-2-[(2-methylbutan-2-ylcarbamoylamino)methyl]pentanoic acid
CID 107473764
4,4-dimethyl-2-[(3-methylpentan-3-ylcarbamoylamino)methyl]pentanoic acid
CID 106330622
2-[(cyclopentylmethylcarbamoylamino)methyl]-4,4-dimethylpentanoic acid
CID 107473976
2-[[(2-amino-4-methylpentanoyl)amino]methyl]-4,4-dimethylpentanoic acid
CID 107475476
2-[[2-(aminomethyl)butanoylamino]methyl]-4,4-dimethylpentanoic acid
CID 107475516
2-[(2-methoxyethylcarbamoylamino)methyl]-4,4-dimethylpentanoic acid
CID 107473771

Frequently Asked Questions

What is the IUPAC name of 2-[(2,2-dimethylpropanoylamino)methyl]-4,4-dimethylpentanoic acid?
The IUPAC name of 2-[(2,2-dimethylpropanoylamino)methyl]-4,4-dimethylpentanoic acid (CID 107473759) is 2-[(2,2-dimethylpropanoylamino)methyl]-4,4-dimethylpentanoic acid.
What is the SMILES notation for 2-[(2,2-dimethylpropanoylamino)methyl]-4,4-dimethylpentanoic acid?
The canonical SMILES for 2-[(2,2-dimethylpropanoylamino)methyl]-4,4-dimethylpentanoic acid is CC(C)(C)CC(CNC(=O)C(C)(C)C)C(=O)O.
What is the InChIKey of 2-[(2,2-dimethylpropanoylamino)methyl]-4,4-dimethylpentanoic acid?
The InChIKey is GIXQYPLZYLGDOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO3/c1-12(2,3)7-9(10(15)16)8-14-11(17)13(4,5)6/h9H,7-8H2,1-6H3,(H,14,17)(H,15,16).
What are the key properties of 2-[(2,2-dimethylpropanoylamino)methyl]-4,4-dimethylpentanoic acid?
2-[(2,2-dimethylpropanoylamino)methyl]-4,4-dimethylpentanoic acid has a molecular weight of 243.35 g/mol, XLogP of 2.29, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,2-dimethylpropanoylamino)methyl]-4,4-dimethylpentanoic acid is sourced from PubChem (CID 107473759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).