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

C9H13NNa2O4+2 — CID 170924153

IUPACdisodium;(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrate
SMILESN[C@@H](Cc1ccc(O)cc1)C(=O)O.O.[Na+].[Na+]
InChIInChI=1S/C9H11NO3.2Na.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/q;2*+1;/t8-;;;/m0.../s1
InChIKeySMJHYQCAVHUILN-CZDIJEQGSA-N
MW245.19 g/mol
LogP-6.47
Rot. Bonds3

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

disodium;(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrate (PubChem CID 170924153) has the molecular formula C9H13NNa2O4+2 and a molecular weight of 245.19 g/mol. Its IUPAC name is disodium;(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrate.

Molecular Properties

Compound Namedisodium;(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrate
PubChem CID170924153
Molecular FormulaC9H13NNa2O4+2
Molecular Weight245.19 g/mol
Exact Mass245.06
IUPAC Namedisodium;(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrate
SMILESN[C@@H](Cc1ccc(O)cc1)C(=O)O.O.[Na+].[Na+]
InChIInChI=1S/C9H11NO3.2Na.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/q;2*+1;/t8-;;;/m0.../s1
InChIKeySMJHYQCAVHUILN-CZDIJEQGSA-N
XLogP-6.47
TPSA115.05 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.19
LogP ≤ 5-6.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrate
CID 66692874
(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 disodium;(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrate?
The IUPAC name of disodium;(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrate (CID 170924153) is disodium;(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrate.
What is the SMILES notation for disodium;(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrate?
The canonical SMILES for disodium;(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrate is N[C@@H](Cc1ccc(O)cc1)C(=O)O.O.[Na+].[Na+].
What is the InChIKey of disodium;(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrate?
The InChIKey is SMJHYQCAVHUILN-CZDIJEQGSA-N. The full InChI is InChI=1S/C9H11NO3.2Na.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/q;2*+1;/t8-;;;/m0.../s1.
What are the key properties of disodium;(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrate?
disodium;(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrate has a molecular weight of 245.19 g/mol, XLogP of -6.47, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrate is sourced from PubChem (CID 170924153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).