2-methyl-3-[3-methylbutyl-[(4-methylphenyl)methyl]amino]propanoic acid

C17H27NO2 — CID 82328907

IUPAC2-methyl-3-[3-methylbutyl-[(4-methylphenyl)methyl]amino]propanoic acid
SMILESCc1ccc(CN(CCC(C)C)CC(C)C(=O)O)cc1
InChIInChI=1S/C17H27NO2/c1-13(2)9-10-18(11-15(4)17(19)20)12-16-7-5-14(3)6-8-16/h5-8,13,15H,9-12H2,1-4H3,(H,19,20)
InChIKeyAQRRTDNUMWECEK-UHFFFAOYSA-N
MW277.41 g/mol
LogP3.56
Rot. Bonds8

About 2-methyl-3-[3-methylbutyl-[(4-methylphenyl)methyl]amino]propanoic acid

2-methyl-3-[3-methylbutyl-[(4-methylphenyl)methyl]amino]propanoic acid (PubChem CID 82328907) has the molecular formula C17H27NO2 and a molecular weight of 277.41 g/mol. Its IUPAC name is 2-methyl-3-[3-methylbutyl-[(4-methylphenyl)methyl]amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[3-methylbutyl-[(4-methylphenyl)methyl]amino]propanoic acid
PubChem CID82328907
Molecular FormulaC17H27NO2
Molecular Weight277.41 g/mol
Exact Mass277.20
IUPAC Name2-methyl-3-[3-methylbutyl-[(4-methylphenyl)methyl]amino]propanoic acid
SMILESCc1ccc(CN(CCC(C)C)CC(C)C(=O)O)cc1
InChIInChI=1S/C17H27NO2/c1-13(2)9-10-18(11-15(4)17(19)20)12-16-7-5-14(3)6-8-16/h5-8,13,15H,9-12H2,1-4H3,(H,19,20)
InChIKeyAQRRTDNUMWECEK-UHFFFAOYSA-N
XLogP3.56
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-methyl-3-[3-methylbutyl(pyridin-4-ylmethyl)amino]propanoic acid
CID 82328908
2-methyl-3-[(4-methylbenzoyl)-(3-methylbutyl)amino]propanoic acid
CID 82324747
2-methyl-3-[(4-methylphenyl)methyl-propanoylamino]propanoic acid
CID 82323323
3-[(2-fluorophenyl)methyl-(3-methylbutyl)amino]-2-methylpropanoic acid
CID 82327791
3-[(4-cyanophenyl)methyl-[2-(dimethylamino)ethyl]amino]-2-methylpropanoic acid
CID 82330005
2-methyl-3-[methyl-[2-[(4-methylphenyl)methyl-propylamino]-2-oxoethyl]amino]propanoic acid
CID 122120137
2-methyl-3-[(4-methylphenyl)methyl-pentanoylamino]propanoic acid
CID 82323566
2-methyl-3-[3-methylbutyl(2-oxopropyl)amino]propanoic acid
CID 82329209
3-[benzyl(3-ethoxypropyl)amino]-2-methylpropanoic acid
CID 82327569
3-[furan-2-carbonyl-[(4-methylphenyl)methyl]amino]-2-methylpropanoic acid
CID 82324405
(2R)-1-(dibenzylamino)-2,6-dimethylheptan-3-one
CID 11099804
2-methyl-3-[4-methyl-N-(1-phenylethyl)anilino]propanoic acid
CID 82318350

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[3-methylbutyl-[(4-methylphenyl)methyl]amino]propanoic acid?
The IUPAC name of 2-methyl-3-[3-methylbutyl-[(4-methylphenyl)methyl]amino]propanoic acid (CID 82328907) is 2-methyl-3-[3-methylbutyl-[(4-methylphenyl)methyl]amino]propanoic acid.
What is the SMILES notation for 2-methyl-3-[3-methylbutyl-[(4-methylphenyl)methyl]amino]propanoic acid?
The canonical SMILES for 2-methyl-3-[3-methylbutyl-[(4-methylphenyl)methyl]amino]propanoic acid is Cc1ccc(CN(CCC(C)C)CC(C)C(=O)O)cc1.
What is the InChIKey of 2-methyl-3-[3-methylbutyl-[(4-methylphenyl)methyl]amino]propanoic acid?
The InChIKey is AQRRTDNUMWECEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2/c1-13(2)9-10-18(11-15(4)17(19)20)12-16-7-5-14(3)6-8-16/h5-8,13,15H,9-12H2,1-4H3,(H,19,20).
What are the key properties of 2-methyl-3-[3-methylbutyl-[(4-methylphenyl)methyl]amino]propanoic acid?
2-methyl-3-[3-methylbutyl-[(4-methylphenyl)methyl]amino]propanoic acid has a molecular weight of 277.41 g/mol, XLogP of 3.56, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[3-methylbutyl-[(4-methylphenyl)methyl]amino]propanoic acid is sourced from PubChem (CID 82328907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).