2-[benzyl(4,4-dimethylpentanoyl)amino]acetic acid

C16H23NO3 — CID 119196880

IUPAC2-[benzyl(4,4-dimethylpentanoyl)amino]acetic acid
SMILESCC(C)(C)CCC(=O)N(CC(=O)O)Cc1ccccc1
InChIInChI=1S/C16H23NO3/c1-16(2,3)10-9-14(18)17(12-15(19)20)11-13-7-5-4-6-8-13/h4-8H,9-12H2,1-3H3,(H,19,20)
InChIKeyIHUFSMVZDAYQIA-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.93
Rot. Bonds6

About 2-[benzyl(4,4-dimethylpentanoyl)amino]acetic acid

2-[benzyl(4,4-dimethylpentanoyl)amino]acetic acid (PubChem CID 119196880) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 2-[benzyl(4,4-dimethylpentanoyl)amino]acetic acid.

Molecular Properties

Compound Name2-[benzyl(4,4-dimethylpentanoyl)amino]acetic acid
PubChem CID119196880
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name2-[benzyl(4,4-dimethylpentanoyl)amino]acetic acid
SMILESCC(C)(C)CCC(=O)N(CC(=O)O)Cc1ccccc1
InChIInChI=1S/C16H23NO3/c1-16(2,3)10-9-14(18)17(12-15(19)20)11-13-7-5-4-6-8-13/h4-8H,9-12H2,1-3H3,(H,19,20)
InChIKeyIHUFSMVZDAYQIA-UHFFFAOYSA-N
XLogP2.93
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[benzyl(4-ethoxybutanoyl)amino]acetic acid
CID 119196973
N-(2-aminoethyl)-4,4-dimethyl-N-(2-phenylethyl)pentanamide
CID 120886564
4-[benzyl-(2-methyl-2-sulfanylpropyl)amino]-4-oxobutanoic acid
CID 22574508
2-[benzyl(2,2-dimethylpropyl)amino]acetic acid
CID 119135307
2-[benzyl-(2-propylsulfonylacetyl)amino]acetic acid
CID 119196802
3-[[benzyl(2,2-dimethylpropyl)carbamoyl]amino]propanoic acid
CID 122019025
2-[3,3-dimethylbutanoyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid
CID 119197079
2-[benzyl-[2-(2,2,2-trifluoroethoxy)acetyl]amino]acetic acid
CID 119197011
N,N'-dibenzyl-N,N'-diethylpentanediamide
CID 68902262
2-[(3,5-dimethoxyphenyl)methyl-(4-phenylbutanoyl)amino]acetic acid
CID 119197642
2-[benzyl-[2-(2-phenylethoxy)acetyl]amino]acetic acid
CID 119196933
7,7-dimethyl-1-phenyloctan-4-one
CID 105093400

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl(4,4-dimethylpentanoyl)amino]acetic acid?
The IUPAC name of 2-[benzyl(4,4-dimethylpentanoyl)amino]acetic acid (CID 119196880) is 2-[benzyl(4,4-dimethylpentanoyl)amino]acetic acid.
What is the SMILES notation for 2-[benzyl(4,4-dimethylpentanoyl)amino]acetic acid?
The canonical SMILES for 2-[benzyl(4,4-dimethylpentanoyl)amino]acetic acid is CC(C)(C)CCC(=O)N(CC(=O)O)Cc1ccccc1.
What is the InChIKey of 2-[benzyl(4,4-dimethylpentanoyl)amino]acetic acid?
The InChIKey is IHUFSMVZDAYQIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-16(2,3)10-9-14(18)17(12-15(19)20)11-13-7-5-4-6-8-13/h4-8H,9-12H2,1-3H3,(H,19,20).
What are the key properties of 2-[benzyl(4,4-dimethylpentanoyl)amino]acetic acid?
2-[benzyl(4,4-dimethylpentanoyl)amino]acetic acid has a molecular weight of 277.36 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl(4,4-dimethylpentanoyl)amino]acetic acid is sourced from PubChem (CID 119196880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).