(2R)-2-acetamido-3-[2-hydroxy-5-[(2,2,2-trideuterioacetyl)amino]phenyl]sulfanylpropanoic acid

C13H16N2O5S — CID 166642233

IUPAC(2R)-2-acetamido-3-[2-hydroxy-5-[(2,2,2-trideuterioacetyl)amino]phenyl]sulfanylpropanoic acid
SMILES[2H]C([2H])([2H])C(=O)Nc1ccc(O)c(SC[C@H](NC(C)=O)C(=O)O)c1
InChIInChI=1S/C13H16N2O5S/c1-7(16)14-9-3-4-11(18)12(5-9)21-6-10(13(19)20)15-8(2)17/h3-5,10,18H,6H2,1-2H3,(H,14,16)(H,15,17)(H,19,20)/t10-/m0/s1/i1D3
InChIKeyDVPRQNKJGQEICH-ASGODXDTSA-N
MW315.37 g/mol
LogP1.03
Rot. Bonds7

About (2R)-2-acetamido-3-[2-hydroxy-5-[(2,2,2-trideuterioacetyl)amino]phenyl]sulfanylpropanoic acid

(2R)-2-acetamido-3-[2-hydroxy-5-[(2,2,2-trideuterioacetyl)amino]phenyl]sulfanylpropanoic acid (PubChem CID 166642233) has the molecular formula C13H16N2O5S and a molecular weight of 315.37 g/mol. Its IUPAC name is (2R)-2-acetamido-3-[2-hydroxy-5-[(2,2,2-trideuterioacetyl)amino]phenyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-acetamido-3-[2-hydroxy-5-[(2,2,2-trideuterioacetyl)amino]phenyl]sulfanylpropanoic acid
PubChem CID166642233
Molecular FormulaC13H16N2O5S
Molecular Weight315.37 g/mol
Exact Mass315.10
IUPAC Name(2R)-2-acetamido-3-[2-hydroxy-5-[(2,2,2-trideuterioacetyl)amino]phenyl]sulfanylpropanoic acid
SMILES[2H]C([2H])([2H])C(=O)Nc1ccc(O)c(SC[C@H](NC(C)=O)C(=O)O)c1
InChIInChI=1S/C13H16N2O5S/c1-7(16)14-9-3-4-11(18)12(5-9)21-6-10(13(19)20)15-8(2)17/h3-5,10,18H,6H2,1-2H3,(H,14,16)(H,15,17)(H,19,20)/t10-/m0/s1/i1D3
InChIKeyDVPRQNKJGQEICH-ASGODXDTSA-N
XLogP1.03
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 51.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

sodium 2-acetamido-3-(5-acetamido-2-hydroxyphenyl)sulfanylpropanoate
CID 4248189
3-(5-acetamido-2-hydroxyphenyl)sulfanyl-2-aminopropanoic acid
CID 5233914
prop-2-enyl 2-acetamido-3-(5-acetamido-2-hydroxyphenyl)sulfanylpropanoate
CID 74602645
2-acetamido-3-(4-acetamidophenyl)sulfanylpropanoic acid
CID 64582885
disodium;(2S)-2-amino-5-[[(2R)-1-(carboxylatomethylamino)-3-[2-hydroxy-5-[(2,2,2-trideuterioacetyl)amino]phenyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoate
CID 169432497
sodium N-[3-[(2R)-2-acetamido-2-carboxyethyl]sulfanyl-2,6-dideuterio-4-hydroxyphenyl]-2,2,2-trideuterioethanimidate
CID 131667746
2-acetamido-3-(4-acetamidophenyl)sulfonylsulfanylpropanoic acid
CID 3507711
2-acetamido-3-(4-propan-2-ylphenyl)sulfanylpropanoic acid
CID 64583484
2-acetamido-3-(2,5-dichlorophenyl)sulfanylpropanoic acid
CID 64583085
(2R)-2-acetamido-3-[[3-[[(2R)-2-acetamido-2-carboxyethyl]sulfanylcarbonylamino]phenyl]carbamoylsulfanyl]propanoic acid
CID 11386202
2-acetamido-3-[3-ethoxy-2-hydroxy-5-(propan-2-yloxycarbonylamino)phenyl]sulfanylpropanoic acid
CID 101350829
2-acetamido-3-(4-methylsulfanylphenyl)sulfanylpropanoic acid
CID 21322489

Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetamido-3-[2-hydroxy-5-[(2,2,2-trideuterioacetyl)amino]phenyl]sulfanylpropanoic acid?
The IUPAC name of (2R)-2-acetamido-3-[2-hydroxy-5-[(2,2,2-trideuterioacetyl)amino]phenyl]sulfanylpropanoic acid (CID 166642233) is (2R)-2-acetamido-3-[2-hydroxy-5-[(2,2,2-trideuterioacetyl)amino]phenyl]sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-acetamido-3-[2-hydroxy-5-[(2,2,2-trideuterioacetyl)amino]phenyl]sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-acetamido-3-[2-hydroxy-5-[(2,2,2-trideuterioacetyl)amino]phenyl]sulfanylpropanoic acid is [2H]C([2H])([2H])C(=O)Nc1ccc(O)c(SC[C@H](NC(C)=O)C(=O)O)c1.
What is the InChIKey of (2R)-2-acetamido-3-[2-hydroxy-5-[(2,2,2-trideuterioacetyl)amino]phenyl]sulfanylpropanoic acid?
The InChIKey is DVPRQNKJGQEICH-ASGODXDTSA-N. The full InChI is InChI=1S/C13H16N2O5S/c1-7(16)14-9-3-4-11(18)12(5-9)21-6-10(13(19)20)15-8(2)17/h3-5,10,18H,6H2,1-2H3,(H,14,16)(H,15,17)(H,19,20)/t10-/m0/s1/i1D3.
What are the key properties of (2R)-2-acetamido-3-[2-hydroxy-5-[(2,2,2-trideuterioacetyl)amino]phenyl]sulfanylpropanoic acid?
(2R)-2-acetamido-3-[2-hydroxy-5-[(2,2,2-trideuterioacetyl)amino]phenyl]sulfanylpropanoic acid has a molecular weight of 315.37 g/mol, XLogP of 1.03, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetamido-3-[2-hydroxy-5-[(2,2,2-trideuterioacetyl)amino]phenyl]sulfanylpropanoic acid is sourced from PubChem (CID 166642233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).