3-amino-2-[4-(2-hydroxypropan-2-yl)phenyl]propanoic acid

C12H17NO3 — CID 117116162

IUPAC3-amino-2-[4-(2-hydroxypropan-2-yl)phenyl]propanoic acid
SMILESCC(C)(O)c1ccc(C(CN)C(=O)O)cc1
InChIInChI=1S/C12H17NO3/c1-12(2,16)9-5-3-8(4-6-9)10(7-13)11(14)15/h3-6,10,16H,7,13H2,1-2H3,(H,14,15)
InChIKeyZOXVAJWEBXKVLY-UHFFFAOYSA-N
MW223.27 g/mol
LogP1.04
Rot. Bonds4

About 3-amino-2-[4-(2-hydroxypropan-2-yl)phenyl]propanoic acid

3-amino-2-[4-(2-hydroxypropan-2-yl)phenyl]propanoic acid (PubChem CID 117116162) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is 3-amino-2-[4-(2-hydroxypropan-2-yl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-amino-2-[4-(2-hydroxypropan-2-yl)phenyl]propanoic acid
PubChem CID117116162
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name3-amino-2-[4-(2-hydroxypropan-2-yl)phenyl]propanoic acid
SMILESCC(C)(O)c1ccc(C(CN)C(=O)O)cc1
InChIInChI=1S/C12H17NO3/c1-12(2,16)9-5-3-8(4-6-9)10(7-13)11(14)15/h3-6,10,16H,7,13H2,1-2H3,(H,14,15)
InChIKeyZOXVAJWEBXKVLY-UHFFFAOYSA-N
XLogP1.04
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-(4-tert-butylphenyl)-3-hydroxypropanoic acid
CID 129412348
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CID 57364978
(2S)-3-amino-2-(4-butoxyphenyl)propanoic acid
CID 125032808
3-amino-2-[2-hydroxy-5-(2-methylbutan-2-yl)phenyl]propanoic acid
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2-(4-tert-butylphenyl)-5-oxohexanoic acid
CID 70455282
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CID 84691069
3-amino-2-(4-chloro-3-methylphenyl)propanoic acid
CID 83835403
3-amino-2-[5-(2-fluoropropan-2-yl)-2-methoxyphenyl]propanoic acid
CID 117391026
2-(4-pentan-3-ylphenyl)propan-2-ol
CID 117295268
4-[2-(4-tert-butylphenyl)-1-carboxyethyl]benzoic acid
CID 82140106
3-amino-2-(1-methylpyrrol-3-yl)propanoic acid
CID 82413332
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CID 117403448

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[4-(2-hydroxypropan-2-yl)phenyl]propanoic acid?
The IUPAC name of 3-amino-2-[4-(2-hydroxypropan-2-yl)phenyl]propanoic acid (CID 117116162) is 3-amino-2-[4-(2-hydroxypropan-2-yl)phenyl]propanoic acid.
What is the SMILES notation for 3-amino-2-[4-(2-hydroxypropan-2-yl)phenyl]propanoic acid?
The canonical SMILES for 3-amino-2-[4-(2-hydroxypropan-2-yl)phenyl]propanoic acid is CC(C)(O)c1ccc(C(CN)C(=O)O)cc1.
What is the InChIKey of 3-amino-2-[4-(2-hydroxypropan-2-yl)phenyl]propanoic acid?
The InChIKey is ZOXVAJWEBXKVLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c1-12(2,16)9-5-3-8(4-6-9)10(7-13)11(14)15/h3-6,10,16H,7,13H2,1-2H3,(H,14,15).
What are the key properties of 3-amino-2-[4-(2-hydroxypropan-2-yl)phenyl]propanoic acid?
3-amino-2-[4-(2-hydroxypropan-2-yl)phenyl]propanoic acid has a molecular weight of 223.27 g/mol, XLogP of 1.04, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[4-(2-hydroxypropan-2-yl)phenyl]propanoic acid is sourced from PubChem (CID 117116162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).