(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;aziridin-2-one;dihydrate

C11H18N2O6 — CID 173239039

IUPAC(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;aziridin-2-one;dihydrate
SMILESN[C@@H](Cc1ccc(O)cc1)C(=O)O.O.O.O=C1CN1
InChIInChI=1S/C9H11NO3.C2H3NO.2H2O/c10-8(9(12)13)5-6-1-3-7(11)4-2-6;4-2-1-3-2;;/h1-4,8,11H,5,10H2,(H,12,13);1H2,(H,3,4);2*1H2/t8-;;;/m0.../s1
InChIKeyONQHBUKVECKVNF-CZDIJEQGSA-N
MW274.27 g/mol
LogP-2.19
Rot. Bonds3

About (2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;aziridin-2-one;dihydrate

(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;aziridin-2-one;dihydrate (PubChem CID 173239039) has the molecular formula C11H18N2O6 and a molecular weight of 274.27 g/mol. Its IUPAC name is (2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;aziridin-2-one;dihydrate.

Molecular Properties

Compound Name(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;aziridin-2-one;dihydrate
PubChem CID173239039
Molecular FormulaC11H18N2O6
Molecular Weight274.27 g/mol
Exact Mass274.12
IUPAC Name(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;aziridin-2-one;dihydrate
SMILESN[C@@H](Cc1ccc(O)cc1)C(=O)O.O.O.O=C1CN1
InChIInChI=1S/C9H11NO3.C2H3NO.2H2O/c10-8(9(12)13)5-6-1-3-7(11)4-2-6;4-2-1-3-2;;/h1-4,8,11H,5,10H2,(H,12,13);1H2,(H,3,4);2*1H2/t8-;;;/m0.../s1
InChIKeyONQHBUKVECKVNF-CZDIJEQGSA-N
XLogP-2.19
TPSA185.56 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.27
LogP ≤ 5-2.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrate
CID 66692874
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
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;methanamine;hydrochloride
CID 70404893
2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrazine
CID 22117080
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;sulfane
CID 161476497
L-Tyrosine (disodium)
CID 66602062
(2R)-2-amino-3-(4-hydroxyphenyl)propanoic acid;azane
CID 87217970
2-amino-3-(4-hydroxyphenyl)propanoic acid;urea
CID 18402054
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;methylsulfinylmethane
CID 70446707

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;aziridin-2-one;dihydrate?
The IUPAC name of (2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;aziridin-2-one;dihydrate (CID 173239039) is (2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;aziridin-2-one;dihydrate.
What is the SMILES notation for (2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;aziridin-2-one;dihydrate?
The canonical SMILES for (2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;aziridin-2-one;dihydrate is N[C@@H](Cc1ccc(O)cc1)C(=O)O.O.O.O=C1CN1.
What is the InChIKey of (2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;aziridin-2-one;dihydrate?
The InChIKey is ONQHBUKVECKVNF-CZDIJEQGSA-N. The full InChI is InChI=1S/C9H11NO3.C2H3NO.2H2O/c10-8(9(12)13)5-6-1-3-7(11)4-2-6;4-2-1-3-2;;/h1-4,8,11H,5,10H2,(H,12,13);1H2,(H,3,4);2*1H2/t8-;;;/m0.../s1.
What are the key properties of (2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;aziridin-2-one;dihydrate?
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;aziridin-2-one;dihydrate has a molecular weight of 274.27 g/mol, XLogP of -2.19, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;aziridin-2-one;dihydrate is sourced from PubChem (CID 173239039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).