4,4-dimethyl-2-[(pentanoylamino)methyl]pentanoic acid

C13H25NO3 — CID 107474192

IUPAC4,4-dimethyl-2-[(pentanoylamino)methyl]pentanoic acid
SMILESCCCCC(=O)NCC(CC(C)(C)C)C(=O)O
InChIInChI=1S/C13H25NO3/c1-5-6-7-11(15)14-9-10(12(16)17)8-13(2,3)4/h10H,5-9H2,1-4H3,(H,14,15)(H,16,17)
InChIKeyWWWGVMGRRZOLQD-UHFFFAOYSA-N
MW243.35 g/mol
LogP2.43
Rot. Bonds7

About 4,4-dimethyl-2-[(pentanoylamino)methyl]pentanoic acid

4,4-dimethyl-2-[(pentanoylamino)methyl]pentanoic acid (PubChem CID 107474192) has the molecular formula C13H25NO3 and a molecular weight of 243.35 g/mol. Its IUPAC name is 4,4-dimethyl-2-[(pentanoylamino)methyl]pentanoic acid.

Molecular Properties

Compound Name4,4-dimethyl-2-[(pentanoylamino)methyl]pentanoic acid
PubChem CID107474192
Molecular FormulaC13H25NO3
Molecular Weight243.35 g/mol
Exact Mass243.18
IUPAC Name4,4-dimethyl-2-[(pentanoylamino)methyl]pentanoic acid
SMILESCCCCC(=O)NCC(CC(C)(C)C)C(=O)O
InChIInChI=1S/C13H25NO3/c1-5-6-7-11(15)14-9-10(12(16)17)8-13(2,3)4/h10H,5-9H2,1-4H3,(H,14,15)(H,16,17)
InChIKeyWWWGVMGRRZOLQD-UHFFFAOYSA-N
XLogP2.43
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4,4-dimethyl-2-[[3-(propan-2-ylamino)propanoylamino]methyl]pentanoic acid
CID 107475566
2-[(heptanoylamino)methyl]pentanoic acid
CID 65218946
N-(2-chloro-4,4-dimethylpentyl)heptanamide
CID 107156793
2-[[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]methyl]-4,4-dimethylpentanoic acid
CID 107474513
2-[[3-(2,2-difluoroethoxy)propanoylamino]methyl]-4,4-dimethylpentanoic acid
CID 107473822
2-[(2,2-dimethylpropanoylamino)methyl]-4,4-dimethylpentanoic acid
CID 107473759
2-(2,2-dimethylpropyl)undecanoic acid
CID 20558318
2-[[(2-amino-2-methylbutanoyl)amino]methyl]-4,4-dimethylpentanoic acid
CID 107475584
5-[(2-tert-butyl-4,4-dimethylpentyl)amino]-5-oxopentanoic acid
CID 89215888
3-methyl-2-[(octanoylamino)methyl]butanoic acid
CID 65215548
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

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-2-[(pentanoylamino)methyl]pentanoic acid?
The IUPAC name of 4,4-dimethyl-2-[(pentanoylamino)methyl]pentanoic acid (CID 107474192) is 4,4-dimethyl-2-[(pentanoylamino)methyl]pentanoic acid.
What is the SMILES notation for 4,4-dimethyl-2-[(pentanoylamino)methyl]pentanoic acid?
The canonical SMILES for 4,4-dimethyl-2-[(pentanoylamino)methyl]pentanoic acid is CCCCC(=O)NCC(CC(C)(C)C)C(=O)O.
What is the InChIKey of 4,4-dimethyl-2-[(pentanoylamino)methyl]pentanoic acid?
The InChIKey is WWWGVMGRRZOLQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO3/c1-5-6-7-11(15)14-9-10(12(16)17)8-13(2,3)4/h10H,5-9H2,1-4H3,(H,14,15)(H,16,17).
What are the key properties of 4,4-dimethyl-2-[(pentanoylamino)methyl]pentanoic acid?
4,4-dimethyl-2-[(pentanoylamino)methyl]pentanoic acid has a molecular weight of 243.35 g/mol, XLogP of 2.43, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-2-[(pentanoylamino)methyl]pentanoic acid is sourced from PubChem (CID 107474192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).