2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrate

C9H13NO4 — CID 66692874

IUPAC2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrate
SMILESNC(Cc1ccc(O)cc1)C(=O)O.O
InChIInChI=1S/C9H11NO3.H2O/c10-8(9(12)13)5-6-1-3-7(11)4-2-6;/h1-4,8,11H,5,10H2,(H,12,13);1H2
InChIKeyQVKZWRGZMUGTLO-UHFFFAOYSA-N
MW199.21 g/mol
LogP-0.48
Rot. Bonds3

About 2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrate

2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrate (PubChem CID 66692874) has the molecular formula C9H13NO4 and a molecular weight of 199.21 g/mol. Its IUPAC name is 2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrate.

Molecular Properties

Compound Name2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrate
PubChem CID66692874
Molecular FormulaC9H13NO4
Molecular Weight199.21 g/mol
Exact Mass199.08
IUPAC Name2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrate
SMILESNC(Cc1ccc(O)cc1)C(=O)O.O
InChIInChI=1S/C9H11NO3.H2O/c10-8(9(12)13)5-6-1-3-7(11)4-2-6;/h1-4,8,11H,5,10H2,(H,12,13);1H2
InChIKeyQVKZWRGZMUGTLO-UHFFFAOYSA-N
XLogP-0.48
TPSA115.05 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 5-0.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

disodium;(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrate
CID 170924153
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrogen peroxide
CID 87135815
2-amino-3-(4-hydroxyphenyl)propanoic acid;λ2-plumbane
CID 175006953
(2S)-2-amino-3-(4-hydroxy(3,5-13C2)cyclohexa-1,3,5-trien-1-yl)propanoic acid
CID 162642143
2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrazine
CID 22117080
(2R)-2-amino-3-(4-hydroxyphenyl)propanoic acid;azane
CID 87217970
L-Tyrosine (disodium)
CID 66602062
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;sulfane
CID 161476497
2-amino-3-(4-hydroxyphenyl)propanoic acid;urea
CID 18402054
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;methanamine;hydrochloride
CID 70404893
2-amino-3-(4-hydroxyphenyl)propanoic acid;2-amino-3-hydroxypropanoic acid
CID 22500201
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;arsoric acid
CID 87073128

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrate?
The IUPAC name of 2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrate (CID 66692874) is 2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrate.
What is the SMILES notation for 2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrate?
The canonical SMILES for 2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrate is NC(Cc1ccc(O)cc1)C(=O)O.O.
What is the InChIKey of 2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrate?
The InChIKey is QVKZWRGZMUGTLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3.H2O/c10-8(9(12)13)5-6-1-3-7(11)4-2-6;/h1-4,8,11H,5,10H2,(H,12,13);1H2.
What are the key properties of 2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrate?
2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrate has a molecular weight of 199.21 g/mol, XLogP of -0.48, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrate is sourced from PubChem (CID 66692874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).