2-[amino-(4-tert-butyl-2-methylphenyl)methyl]butanoic acid

C16H25NO2 — CID 116945103

IUPAC2-[amino-(4-tert-butyl-2-methylphenyl)methyl]butanoic acid
SMILESCCC(C(=O)O)C(N)c1ccc(C(C)(C)C)cc1C
InChIInChI=1S/C16H25NO2/c1-6-12(15(18)19)14(17)13-8-7-11(9-10(13)2)16(3,4)5/h7-9,12,14H,6,17H2,1-5H3,(H,18,19)
InChIKeyBHMKBHGCKQEYCU-UHFFFAOYSA-N
MW263.38 g/mol
LogP3.40
Rot. Bonds4

About 2-[amino-(4-tert-butyl-2-methylphenyl)methyl]butanoic acid

2-[amino-(4-tert-butyl-2-methylphenyl)methyl]butanoic acid (PubChem CID 116945103) has the molecular formula C16H25NO2 and a molecular weight of 263.38 g/mol. Its IUPAC name is 2-[amino-(4-tert-butyl-2-methylphenyl)methyl]butanoic acid.

Molecular Properties

Compound Name2-[amino-(4-tert-butyl-2-methylphenyl)methyl]butanoic acid
PubChem CID116945103
Molecular FormulaC16H25NO2
Molecular Weight263.38 g/mol
Exact Mass263.19
IUPAC Name2-[amino-(4-tert-butyl-2-methylphenyl)methyl]butanoic acid
SMILESCCC(C(=O)O)C(N)c1ccc(C(C)(C)C)cc1C
InChIInChI=1S/C16H25NO2/c1-6-12(15(18)19)14(17)13-8-7-11(9-10(13)2)16(3,4)5/h7-9,12,14H,6,17H2,1-5H3,(H,18,19)
InChIKeyBHMKBHGCKQEYCU-UHFFFAOYSA-N
XLogP3.40
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-amino-2-(4-tert-butyl-2-methylphenyl)acetamide
CID 116850789
1-(4-tert-butyl-2-methylphenyl)-2-chloroethanamine
CID 116937590
2-[amino-(2,4-dimethoxyphenyl)methyl]butanoic acid
CID 116945062
2-[amino-(2,4-dimethoxy-3-methylphenyl)methyl]butanoic acid
CID 116945089
2-[amino-(2-methoxyphenyl)methyl]butanoic acid
CID 116945129
2-[amino-(4-tert-butyl-2-methylphenyl)methyl]cyclopropane-1-carboxylic acid
CID 116938640
1-(4-tert-butyl-2-methylphenyl)-2-chloroethanol
CID 116863579
methyl 4-amino-4-(4-tert-butyl-2-methylphenyl)butanoate
CID 116940218
2-[(4-fluoro-2-methylphenyl)-hydroxymethyl]butanoic acid
CID 62398019
[3-[amino-(4-tert-butyl-2-methylphenyl)methyl]oxetan-3-yl]methanol
CID 116944837
4-(4-tert-butyl-2-methylphenyl)-4-(methylamino)butan-2-one
CID 116956060
2-amino-3-[(5-tert-butyl-2-methylphenyl)methylamino]propanoic acid
CID 115240661

Frequently Asked Questions

What is the IUPAC name of 2-[amino-(4-tert-butyl-2-methylphenyl)methyl]butanoic acid?
The IUPAC name of 2-[amino-(4-tert-butyl-2-methylphenyl)methyl]butanoic acid (CID 116945103) is 2-[amino-(4-tert-butyl-2-methylphenyl)methyl]butanoic acid.
What is the SMILES notation for 2-[amino-(4-tert-butyl-2-methylphenyl)methyl]butanoic acid?
The canonical SMILES for 2-[amino-(4-tert-butyl-2-methylphenyl)methyl]butanoic acid is CCC(C(=O)O)C(N)c1ccc(C(C)(C)C)cc1C.
What is the InChIKey of 2-[amino-(4-tert-butyl-2-methylphenyl)methyl]butanoic acid?
The InChIKey is BHMKBHGCKQEYCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2/c1-6-12(15(18)19)14(17)13-8-7-11(9-10(13)2)16(3,4)5/h7-9,12,14H,6,17H2,1-5H3,(H,18,19).
What are the key properties of 2-[amino-(4-tert-butyl-2-methylphenyl)methyl]butanoic acid?
2-[amino-(4-tert-butyl-2-methylphenyl)methyl]butanoic acid has a molecular weight of 263.38 g/mol, XLogP of 3.40, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[amino-(4-tert-butyl-2-methylphenyl)methyl]butanoic acid is sourced from PubChem (CID 116945103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).