2-[(2-tert-butylphenyl)methyl-(2,2-dimethylpropanoyl)amino]acetic acid

C18H27NO3 — CID 159229213

IUPAC2-[(2-tert-butylphenyl)methyl-(2,2-dimethylpropanoyl)amino]acetic acid
SMILESCC(C)(C)C(=O)N(CC(=O)O)Cc1ccccc1C(C)(C)C
InChIInChI=1S/C18H27NO3/c1-17(2,3)14-10-8-7-9-13(14)11-19(12-15(20)21)16(22)18(4,5)6/h7-10H,11-12H2,1-6H3,(H,20,21)
InChIKeySQZRHGCESQPIQY-UHFFFAOYSA-N
MW305.42 g/mol
LogP3.44
Rot. Bonds4

About 2-[(2-tert-butylphenyl)methyl-(2,2-dimethylpropanoyl)amino]acetic acid

2-[(2-tert-butylphenyl)methyl-(2,2-dimethylpropanoyl)amino]acetic acid (PubChem CID 159229213) has the molecular formula C18H27NO3 and a molecular weight of 305.42 g/mol. Its IUPAC name is 2-[(2-tert-butylphenyl)methyl-(2,2-dimethylpropanoyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(2-tert-butylphenyl)methyl-(2,2-dimethylpropanoyl)amino]acetic acid
PubChem CID159229213
Molecular FormulaC18H27NO3
Molecular Weight305.42 g/mol
Exact Mass305.20
IUPAC Name2-[(2-tert-butylphenyl)methyl-(2,2-dimethylpropanoyl)amino]acetic acid
SMILESCC(C)(C)C(=O)N(CC(=O)O)Cc1ccccc1C(C)(C)C
InChIInChI=1S/C18H27NO3/c1-17(2,3)14-10-8-7-9-13(14)11-19(12-15(20)21)16(22)18(4,5)6/h7-10H,11-12H2,1-6H3,(H,20,21)
InChIKeySQZRHGCESQPIQY-UHFFFAOYSA-N
XLogP3.44
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 2-[(2-tert-butylphenyl)methyl-(2,2-dimethylpropanoyl)amino]acetate
CID 159229214
2-[2,2-dimethylpropanoyl(pyridin-2-ylmethyl)amino]acetic acid
CID 20627822
1-tert-butyl-2-ethylbenzene;hydrogen peroxide
CID 88799251
1-(2-tert-butylphenyl)-N,N-dimethylmethanamine
CID 21304895
2-[2-(2-methoxypropan-2-yl)phenyl]acetic acid
CID 117111517
N-[[2-[(1-aminoethylideneamino)methyl]phenyl]methyl]-N-(2-amino-2-oxoethyl)-2,2-dimethylpropanamide
CID 142473522
methyl 2-[2,2-dimethylpropanoyl-[[2-(1-methoxyethyl)phenyl]methyl]amino]acetate
CID 160793774
methyl 2-[(2-cyanophenyl)methyl-(2,2-dimethylpropanoyl)amino]acetate
CID 142473319
2-[acetyl-[[2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]methyl]amino]acetic acid
CID 158273995
2-[(2-amino-2-phenylpropanoyl)-(carboxymethyl)amino]acetic acid
CID 63645589
2-[(2-chloroacetyl)-[(2-methylphenyl)methyl]amino]acetic acid
CID 166431920
2-[[2-(dimethoxymethyl)-5-fluoro-4-methylphenyl]methyl-(2,2-dimethylpropanoyl)amino]acetic acid
CID 142473576

Frequently Asked Questions

What is the IUPAC name of 2-[(2-tert-butylphenyl)methyl-(2,2-dimethylpropanoyl)amino]acetic acid?
The IUPAC name of 2-[(2-tert-butylphenyl)methyl-(2,2-dimethylpropanoyl)amino]acetic acid (CID 159229213) is 2-[(2-tert-butylphenyl)methyl-(2,2-dimethylpropanoyl)amino]acetic acid.
What is the SMILES notation for 2-[(2-tert-butylphenyl)methyl-(2,2-dimethylpropanoyl)amino]acetic acid?
The canonical SMILES for 2-[(2-tert-butylphenyl)methyl-(2,2-dimethylpropanoyl)amino]acetic acid is CC(C)(C)C(=O)N(CC(=O)O)Cc1ccccc1C(C)(C)C.
What is the InChIKey of 2-[(2-tert-butylphenyl)methyl-(2,2-dimethylpropanoyl)amino]acetic acid?
The InChIKey is SQZRHGCESQPIQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO3/c1-17(2,3)14-10-8-7-9-13(14)11-19(12-15(20)21)16(22)18(4,5)6/h7-10H,11-12H2,1-6H3,(H,20,21).
What are the key properties of 2-[(2-tert-butylphenyl)methyl-(2,2-dimethylpropanoyl)amino]acetic acid?
2-[(2-tert-butylphenyl)methyl-(2,2-dimethylpropanoyl)amino]acetic acid has a molecular weight of 305.42 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-tert-butylphenyl)methyl-(2,2-dimethylpropanoyl)amino]acetic acid is sourced from PubChem (CID 159229213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).