(2R)-2-[(4-tert-butyl-2-hydroxyphenyl)methyl-methylamino]butanoic acid

C16H25NO3 — CID 167862524

IUPAC(2R)-2-[(4-tert-butyl-2-hydroxyphenyl)methyl-methylamino]butanoic acid
SMILESCC[C@H](C(=O)O)N(C)Cc1ccc(C(C)(C)C)cc1O
InChIInChI=1S/C16H25NO3/c1-6-13(15(19)20)17(5)10-11-7-8-12(9-14(11)18)16(2,3)4/h7-9,13,18H,6,10H2,1-5H3,(H,19,20)/t13-/m1/s1
InChIKeyIHXWABKYSFGDHM-CYBMUJFWSA-N
MW279.38 g/mol
LogP2.98
Rot. Bonds5

About (2R)-2-[(4-tert-butyl-2-hydroxyphenyl)methyl-methylamino]butanoic acid

(2R)-2-[(4-tert-butyl-2-hydroxyphenyl)methyl-methylamino]butanoic acid (PubChem CID 167862524) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is (2R)-2-[(4-tert-butyl-2-hydroxyphenyl)methyl-methylamino]butanoic acid.

Molecular Properties

Compound Name(2R)-2-[(4-tert-butyl-2-hydroxyphenyl)methyl-methylamino]butanoic acid
PubChem CID167862524
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Name(2R)-2-[(4-tert-butyl-2-hydroxyphenyl)methyl-methylamino]butanoic acid
SMILESCC[C@H](C(=O)O)N(C)Cc1ccc(C(C)(C)C)cc1O
InChIInChI=1S/C16H25NO3/c1-6-13(15(19)20)17(5)10-11-7-8-12(9-14(11)18)16(2,3)4/h7-9,13,18H,6,10H2,1-5H3,(H,19,20)/t13-/m1/s1
InChIKeyIHXWABKYSFGDHM-CYBMUJFWSA-N
XLogP2.98
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-[(2,4-dihydroxyphenyl)methyl-methylamino]butanoic acid
CID 65067634
(2R)-2-[(5-tert-butyl-3-pyridinyl)methyl-methylamino]butanoic acid
CID 167982812
(2S)-2-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl-methylamino]butanoic acid
CID 166302035
2-[(2,6-difluorophenyl)methyl-methylamino]butanoic acid
CID 65068207
2-[(3-cyano-2-fluorophenyl)methyl-methylamino]butanoic acid
CID 107118791
2-[(5-chloro-2-nitrophenyl)methyl-methylamino]butanoic acid
CID 79580670
(2R)-2-[(4-fluoro-3-methoxyphenyl)methyl-methylamino]butanoic acid
CID 125443485
2-[furan-2-ylmethyl(methyl)amino]butanoic acid
CID 43809005
2-[(3,5-dimethoxyphenyl)methyl-methylamino]butanoic acid
CID 65068399
2-[(5-bromoquinolin-8-yl)methyl-methylamino]butanoic acid
CID 115960539
2-(3-fluoro-4-hydroxy-N-methylanilino)butanoic acid
CID 68527520
2-[(4-acetamidophenyl)methyl-methylamino]butanoic acid
CID 65068255

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-tert-butyl-2-hydroxyphenyl)methyl-methylamino]butanoic acid?
The IUPAC name of (2R)-2-[(4-tert-butyl-2-hydroxyphenyl)methyl-methylamino]butanoic acid (CID 167862524) is (2R)-2-[(4-tert-butyl-2-hydroxyphenyl)methyl-methylamino]butanoic acid.
What is the SMILES notation for (2R)-2-[(4-tert-butyl-2-hydroxyphenyl)methyl-methylamino]butanoic acid?
The canonical SMILES for (2R)-2-[(4-tert-butyl-2-hydroxyphenyl)methyl-methylamino]butanoic acid is CC[C@H](C(=O)O)N(C)Cc1ccc(C(C)(C)C)cc1O.
What is the InChIKey of (2R)-2-[(4-tert-butyl-2-hydroxyphenyl)methyl-methylamino]butanoic acid?
The InChIKey is IHXWABKYSFGDHM-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H25NO3/c1-6-13(15(19)20)17(5)10-11-7-8-12(9-14(11)18)16(2,3)4/h7-9,13,18H,6,10H2,1-5H3,(H,19,20)/t13-/m1/s1.
What are the key properties of (2R)-2-[(4-tert-butyl-2-hydroxyphenyl)methyl-methylamino]butanoic acid?
(2R)-2-[(4-tert-butyl-2-hydroxyphenyl)methyl-methylamino]butanoic acid has a molecular weight of 279.38 g/mol, XLogP of 2.98, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-tert-butyl-2-hydroxyphenyl)methyl-methylamino]butanoic acid is sourced from PubChem (CID 167862524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).