2-amino-3-(3-hydroxyphenyl)-2-methylpropanoic acid;hydrate

C10H15NO4 — CID 2729001

IUPAC2-amino-3-(3-hydroxyphenyl)-2-methylpropanoic acid;hydrate
SMILESCC(N)(Cc1cccc(O)c1)C(=O)O.O
InChIInChI=1S/C10H13NO3.H2O/c1-10(11,9(13)14)6-7-3-2-4-8(12)5-7;/h2-5,12H,6,11H2,1H3,(H,13,14);1H2
InChIKeyAXPIQPAXHALJBL-UHFFFAOYSA-N
MW213.23 g/mol
LogP-0.09
Rot. Bonds3

About 2-amino-3-(3-hydroxyphenyl)-2-methylpropanoic acid;hydrate

2-amino-3-(3-hydroxyphenyl)-2-methylpropanoic acid;hydrate (PubChem CID 2729001) has the molecular formula C10H15NO4 and a molecular weight of 213.23 g/mol. Its IUPAC name is 2-amino-3-(3-hydroxyphenyl)-2-methylpropanoic acid;hydrate.

Molecular Properties

Compound Name2-amino-3-(3-hydroxyphenyl)-2-methylpropanoic acid;hydrate
PubChem CID2729001
Molecular FormulaC10H15NO4
Molecular Weight213.23 g/mol
Exact Mass213.10
IUPAC Name2-amino-3-(3-hydroxyphenyl)-2-methylpropanoic acid;hydrate
SMILESCC(N)(Cc1cccc(O)c1)C(=O)O.O
InChIInChI=1S/C10H13NO3.H2O/c1-10(11,9(13)14)6-7-3-2-4-8(12)5-7;/h2-5,12H,6,11H2,1H3,(H,13,14);1H2
InChIKeyAXPIQPAXHALJBL-UHFFFAOYSA-N
XLogP-0.09
TPSA115.05 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.23
LogP ≤ 5-0.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-amino-2-methyl-3-phenylpropanoic acid
CID 7023409
2-[(3-hydroxyphenyl)methyl]-2-methylbut-3-enoic acid
CID 102639732
(2S)-2-amino-3-[3-(fluoromethoxy)phenyl]-2-methylpropanoic acid
CID 118427119
(2R)-2-amino-3-(3,4-diaminophenyl)-2-methylpropanoic acid
CID 70564391
(2S)-2-amino-3-(4-amino-3-hydroxyphenyl)-2-methylpropanoic acid
CID 57311138
2-amino-3-(4-hydroxy-3-(123I)iodophenyl)-2-methylpropanoic acid
CID 131886176
5-[(2S)-2-amino-2-carboxypropyl]-2-hydroxybenzoic acid;dihydrate;hydrochloride
CID 70604204
[5-(2-amino-2-carboxypropyl)-2-hydroxyphenyl](211At)astatine-211
CID 155761208
2-amino-3-(3-(18F)fluoro-4-hydroxyphenyl)-2-methylpropanoic acid
CID 176816292
2-amino-3-(3-cyano-4-hydroxyphenyl)-2-methylpropanoic acid
CID 23458867
2-amino-3-butoxy-2-[(3-hydroxyphenyl)methyl]-3-oxopropanoic acid
CID 151679452
(2S)-2-amino-3-(3-borono-4-hydroxyphenyl)-2-methylpropanoic acid
CID 170692621

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(3-hydroxyphenyl)-2-methylpropanoic acid;hydrate?
The IUPAC name of 2-amino-3-(3-hydroxyphenyl)-2-methylpropanoic acid;hydrate (CID 2729001) is 2-amino-3-(3-hydroxyphenyl)-2-methylpropanoic acid;hydrate.
What is the SMILES notation for 2-amino-3-(3-hydroxyphenyl)-2-methylpropanoic acid;hydrate?
The canonical SMILES for 2-amino-3-(3-hydroxyphenyl)-2-methylpropanoic acid;hydrate is CC(N)(Cc1cccc(O)c1)C(=O)O.O.
What is the InChIKey of 2-amino-3-(3-hydroxyphenyl)-2-methylpropanoic acid;hydrate?
The InChIKey is AXPIQPAXHALJBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO3.H2O/c1-10(11,9(13)14)6-7-3-2-4-8(12)5-7;/h2-5,12H,6,11H2,1H3,(H,13,14);1H2.
What are the key properties of 2-amino-3-(3-hydroxyphenyl)-2-methylpropanoic acid;hydrate?
2-amino-3-(3-hydroxyphenyl)-2-methylpropanoic acid;hydrate has a molecular weight of 213.23 g/mol, XLogP of -0.09, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(3-hydroxyphenyl)-2-methylpropanoic acid;hydrate is sourced from PubChem (CID 2729001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).