2-amino-2-[4-(3-hydroxy-3-methylbutyl)phenyl]acetic acid

C13H19NO3 — CID 117115063

IUPAC2-amino-2-[4-(3-hydroxy-3-methylbutyl)phenyl]acetic acid
SMILESCC(C)(O)CCc1ccc(C(N)C(=O)O)cc1
InChIInChI=1S/C13H19NO3/c1-13(2,17)8-7-9-3-5-10(6-4-9)11(14)12(15)16/h3-6,11,17H,7-8,14H2,1-2H3,(H,15,16)
InChIKeyHOOFBJZVFXFPGO-UHFFFAOYSA-N
MW237.30 g/mol
LogP1.47
Rot. Bonds5

About 2-amino-2-[4-(3-hydroxy-3-methylbutyl)phenyl]acetic acid

2-amino-2-[4-(3-hydroxy-3-methylbutyl)phenyl]acetic acid (PubChem CID 117115063) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is 2-amino-2-[4-(3-hydroxy-3-methylbutyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-amino-2-[4-(3-hydroxy-3-methylbutyl)phenyl]acetic acid
PubChem CID117115063
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name2-amino-2-[4-(3-hydroxy-3-methylbutyl)phenyl]acetic acid
SMILESCC(C)(O)CCc1ccc(C(N)C(=O)O)cc1
InChIInChI=1S/C13H19NO3/c1-13(2,17)8-7-9-3-5-10(6-4-9)11(14)12(15)16/h3-6,11,17H,7-8,14H2,1-2H3,(H,15,16)
InChIKeyHOOFBJZVFXFPGO-UHFFFAOYSA-N
XLogP1.47
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-[(S)-amino(carboxy)methyl]phenyl]propanoic acid
CID 66512477
2-amino-2-[4-(aminomethyl)phenyl]acetic acid
CID 21252767
4-[4-(3-hydroxy-3-methylbutyl)phenyl]butanoic acid
CID 117108398
2-amino-2-[4-(2-methoxypropyl)phenyl]acetic acid
CID 117319672
2-amino-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]acetic acid
CID 77128830
3-[4-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]propanoic acid
CID 118703205
ethyl 3-[4-(3-hydroxy-3-methylbutyl)phenyl]propanoate
CID 156698914
4-[4-(aminooxymethyl)phenyl]-2-methylbutan-2-ol
CID 117111157
2-amino-2-[4-[(benzylamino)methyl]phenyl]acetic acid
CID 22326285
2-methyl-4-phenylbutan-2-ol;2-phenylethyl acetate
CID 71092180
(2S)-2-amino-5-(4-fluorophenyl)-3,3-dimethylpentanoic acid
CID 68571701
4-(3-hydroxy-3-methylbutyl)-N-[1-(4-hydroxyphenyl)ethyl]benzamide
CID 70724944

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[4-(3-hydroxy-3-methylbutyl)phenyl]acetic acid?
The IUPAC name of 2-amino-2-[4-(3-hydroxy-3-methylbutyl)phenyl]acetic acid (CID 117115063) is 2-amino-2-[4-(3-hydroxy-3-methylbutyl)phenyl]acetic acid.
What is the SMILES notation for 2-amino-2-[4-(3-hydroxy-3-methylbutyl)phenyl]acetic acid?
The canonical SMILES for 2-amino-2-[4-(3-hydroxy-3-methylbutyl)phenyl]acetic acid is CC(C)(O)CCc1ccc(C(N)C(=O)O)cc1.
What is the InChIKey of 2-amino-2-[4-(3-hydroxy-3-methylbutyl)phenyl]acetic acid?
The InChIKey is HOOFBJZVFXFPGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-13(2,17)8-7-9-3-5-10(6-4-9)11(14)12(15)16/h3-6,11,17H,7-8,14H2,1-2H3,(H,15,16).
What are the key properties of 2-amino-2-[4-(3-hydroxy-3-methylbutyl)phenyl]acetic acid?
2-amino-2-[4-(3-hydroxy-3-methylbutyl)phenyl]acetic acid has a molecular weight of 237.30 g/mol, XLogP of 1.47, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[4-(3-hydroxy-3-methylbutyl)phenyl]acetic acid is sourced from PubChem (CID 117115063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).