3-[3-(4-tert-butylphenyl)propanoyl-methylamino]-2-methylpropanoic acid

C18H27NO3 — CID 119228484

IUPAC3-[3-(4-tert-butylphenyl)propanoyl-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)C(=O)CCc1ccc(C(C)(C)C)cc1)C(=O)O
InChIInChI=1S/C18H27NO3/c1-13(17(21)22)12-19(5)16(20)11-8-14-6-9-15(10-7-14)18(2,3)4/h6-7,9-10,13H,8,11-12H2,1-5H3,(H,21,22)
InChIKeyWVYJEWXGWZCCBL-UHFFFAOYSA-N
MW305.42 g/mol
LogP3.10
Rot. Bonds6

About 3-[3-(4-tert-butylphenyl)propanoyl-methylamino]-2-methylpropanoic acid

3-[3-(4-tert-butylphenyl)propanoyl-methylamino]-2-methylpropanoic acid (PubChem CID 119228484) has the molecular formula C18H27NO3 and a molecular weight of 305.42 g/mol. Its IUPAC name is 3-[3-(4-tert-butylphenyl)propanoyl-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[3-(4-tert-butylphenyl)propanoyl-methylamino]-2-methylpropanoic acid
PubChem CID119228484
Molecular FormulaC18H27NO3
Molecular Weight305.42 g/mol
Exact Mass305.20
IUPAC Name3-[3-(4-tert-butylphenyl)propanoyl-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)C(=O)CCc1ccc(C(C)(C)C)cc1)C(=O)O
InChIInChI=1S/C18H27NO3/c1-13(17(21)22)12-19(5)16(20)11-8-14-6-9-15(10-7-14)18(2,3)4/h6-7,9-10,13H,8,11-12H2,1-5H3,(H,21,22)
InChIKeyWVYJEWXGWZCCBL-UHFFFAOYSA-N
XLogP3.10
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-methyl-3-[methyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]propanoic acid
CID 97234343
3-[[2-(4-ethylphenyl)-2-methylpropanoyl]-methylamino]-2-methylpropanoic acid
CID 120687231
N-(2-hydroxypropyl)-N-methyl-3-(4-methylphenyl)propanamide
CID 55061165
3-[(2,2-dimethyl-5-phenylpentanoyl)-methylamino]-2-methylpropanoic acid
CID 119228008
(2S)-3-[3-(2,4-dimethylphenyl)propanoyl-methylamino]-2-methylpropanoic acid
CID 97324500
N-(2-bromopropyl)-N-methyl-3-phenylpropanamide
CID 80666025
3-(4-tert-butylphenyl)-N-[(4-cyanophenyl)methyl]-N-methylpropanamide
CID 39859716
3-[5,5-dimethylhexanoyl(methyl)amino]-2-methylpropanoic acid
CID 119228445
2-methyl-3-[methyl-[3-[2-(trifluoromethoxy)phenyl]propanoyl]amino]propanoic acid
CID 119228746
1-[2-[3-(4-tert-butylphenyl)propanoyl-methylamino]acetyl]piperidine-4-carboxylic acid
CID 119236178
3-(4-tert-butyl-N-ethylanilino)-2-methylpropanoic acid
CID 82318878
1-(4-tert-butylphenyl)-5-phenylpentan-3-one
CID 71658450

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-tert-butylphenyl)propanoyl-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[3-(4-tert-butylphenyl)propanoyl-methylamino]-2-methylpropanoic acid (CID 119228484) is 3-[3-(4-tert-butylphenyl)propanoyl-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[3-(4-tert-butylphenyl)propanoyl-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[3-(4-tert-butylphenyl)propanoyl-methylamino]-2-methylpropanoic acid is CC(CN(C)C(=O)CCc1ccc(C(C)(C)C)cc1)C(=O)O.
What is the InChIKey of 3-[3-(4-tert-butylphenyl)propanoyl-methylamino]-2-methylpropanoic acid?
The InChIKey is WVYJEWXGWZCCBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO3/c1-13(17(21)22)12-19(5)16(20)11-8-14-6-9-15(10-7-14)18(2,3)4/h6-7,9-10,13H,8,11-12H2,1-5H3,(H,21,22).
What are the key properties of 3-[3-(4-tert-butylphenyl)propanoyl-methylamino]-2-methylpropanoic acid?
3-[3-(4-tert-butylphenyl)propanoyl-methylamino]-2-methylpropanoic acid has a molecular weight of 305.42 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-tert-butylphenyl)propanoyl-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 119228484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).