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

C11H17NO4S — CID 70446707

IUPAC(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;methylsulfinylmethane
SMILESCS(C)=O.N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C9H11NO3.C2H6OS/c10-8(9(12)13)5-6-1-3-7(11)4-2-6;1-4(2)3/h1-4,8,11H,5,10H2,(H,12,13);1-2H3/t8-;/m0./s1
InChIKeyATBBQCGYZUUQPX-QRPNPIFTSA-N
MW259.33 g/mol
LogP0.34
Rot. Bonds3

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

(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;methylsulfinylmethane (PubChem CID 70446707) has the molecular formula C11H17NO4S and a molecular weight of 259.33 g/mol. Its IUPAC name is (2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;methylsulfinylmethane.

Molecular Properties

Compound Name(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;methylsulfinylmethane
PubChem CID70446707
Molecular FormulaC11H17NO4S
Molecular Weight259.33 g/mol
Exact Mass259.09
IUPAC Name(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;methylsulfinylmethane
SMILESCS(C)=O.N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C9H11NO3.C2H6OS/c10-8(9(12)13)5-6-1-3-7(11)4-2-6;1-4(2)3/h1-4,8,11H,5,10H2,(H,12,13);1-2H3/t8-;/m0./s1
InChIKeyATBBQCGYZUUQPX-QRPNPIFTSA-N
XLogP0.34
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 50.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(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
(2R)-2-amino-3-(4-hydroxyphenyl)propanoic acid;azane
CID 87217970
L-Tyrosine (disodium)
CID 66602062
2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrate
CID 66692874
2-amino-3-(4-hydroxyphenyl)propanoic acid;urea
CID 18402054
disodium;(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrate
CID 170924153
2-amino-3-(4-hydroxyphenyl)propanoic acid;2-amino-3-hydroxypropanoic acid
CID 22500201

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;methylsulfinylmethane?
The IUPAC name of (2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;methylsulfinylmethane (CID 70446707) is (2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;methylsulfinylmethane.
What is the SMILES notation for (2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;methylsulfinylmethane?
The canonical SMILES for (2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;methylsulfinylmethane is CS(C)=O.N[C@@H](Cc1ccc(O)cc1)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;methylsulfinylmethane?
The InChIKey is ATBBQCGYZUUQPX-QRPNPIFTSA-N. The full InChI is InChI=1S/C9H11NO3.C2H6OS/c10-8(9(12)13)5-6-1-3-7(11)4-2-6;1-4(2)3/h1-4,8,11H,5,10H2,(H,12,13);1-2H3/t8-;/m0./s1.
What are the key properties of (2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;methylsulfinylmethane?
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;methylsulfinylmethane has a molecular weight of 259.33 g/mol, XLogP of 0.34, 3 rotatable bonds, 3 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;methylsulfinylmethane is sourced from PubChem (CID 70446707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).