(2R)-2-acetamido-2,3,3-trideuterio-3-(2,3-dideuteriophenyl)sulfanylpropanoic acid

C11H13NO3S — CID 91029222

IUPAC(2R)-2-acetamido-2,3,3-trideuterio-3-(2,3-dideuteriophenyl)sulfanylpropanoic acid
SMILES[2H]c1cccc(SC([2H])([2H])[C@]([2H])(NC(C)=O)C(=O)O)c1[2H]
InChIInChI=1S/C11H13NO3S/c1-8(13)12-10(11(14)15)7-16-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15)/t10-/m0/s1/i3D,5D,7D2,10D
InChIKeyCICOZWHZVMOPJS-JXHBTCDMSA-N
MW244.33 g/mol
LogP1.37
Rot. Bonds5

About (2R)-2-acetamido-2,3,3-trideuterio-3-(2,3-dideuteriophenyl)sulfanylpropanoic acid

(2R)-2-acetamido-2,3,3-trideuterio-3-(2,3-dideuteriophenyl)sulfanylpropanoic acid (PubChem CID 91029222) has the molecular formula C11H13NO3S and a molecular weight of 244.33 g/mol. Its IUPAC name is (2R)-2-acetamido-2,3,3-trideuterio-3-(2,3-dideuteriophenyl)sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-acetamido-2,3,3-trideuterio-3-(2,3-dideuteriophenyl)sulfanylpropanoic acid
PubChem CID91029222
Molecular FormulaC11H13NO3S
Molecular Weight244.33 g/mol
Exact Mass244.09
IUPAC Name(2R)-2-acetamido-2,3,3-trideuterio-3-(2,3-dideuteriophenyl)sulfanylpropanoic acid
SMILES[2H]c1cccc(SC([2H])([2H])[C@]([2H])(NC(C)=O)C(=O)O)c1[2H]
InChIInChI=1S/C11H13NO3S/c1-8(13)12-10(11(14)15)7-16-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15)/t10-/m0/s1/i3D,5D,7D2,10D
InChIKeyCICOZWHZVMOPJS-JXHBTCDMSA-N
XLogP1.37
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

Phenylmercapturic Acid
CID 2723735
beta-Phenylcysteine
CID 119462
2-Acetamido-3-phenylsulfanylpropanoic acid
CID 95526
N-(2-(Phenylthio)ethyl)acetamide
CID 13250272
Benzylmercapturic acid
CID 107816
(S)-3-((S)-(E)-Dec-3-enoylamino)-4-phenylsulfanyl-butyric acid
CID 10361372
(R)-2-((S)-3-mercapto-2-methylpropanamido)-3-(4-(methylthio)benzylthio)propanoic acid
CID 44581659
(S)-3-Benzylsulfanyl-2-((S)-3-mercapto-2-methyl-propionylamino)-propionic acid
CID 10041286
(R)-3-(benzylthio)-2-((S)-3-mercapto-2-methylpropanamido)propanoic acid
CID 10448308
2-(2-Phenylsulfanylethylamino)acetic acid
CID 12201850
N-Acetyl-S-benzylcysteine
CID 561045
S-phenyl-l-cysteine sulfoxide
CID 101712556

Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetamido-2,3,3-trideuterio-3-(2,3-dideuteriophenyl)sulfanylpropanoic acid?
The IUPAC name of (2R)-2-acetamido-2,3,3-trideuterio-3-(2,3-dideuteriophenyl)sulfanylpropanoic acid (CID 91029222) is (2R)-2-acetamido-2,3,3-trideuterio-3-(2,3-dideuteriophenyl)sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-acetamido-2,3,3-trideuterio-3-(2,3-dideuteriophenyl)sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-acetamido-2,3,3-trideuterio-3-(2,3-dideuteriophenyl)sulfanylpropanoic acid is [2H]c1cccc(SC([2H])([2H])[C@]([2H])(NC(C)=O)C(=O)O)c1[2H].
What is the InChIKey of (2R)-2-acetamido-2,3,3-trideuterio-3-(2,3-dideuteriophenyl)sulfanylpropanoic acid?
The InChIKey is CICOZWHZVMOPJS-JXHBTCDMSA-N. The full InChI is InChI=1S/C11H13NO3S/c1-8(13)12-10(11(14)15)7-16-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15)/t10-/m0/s1/i3D,5D,7D2,10D.
What are the key properties of (2R)-2-acetamido-2,3,3-trideuterio-3-(2,3-dideuteriophenyl)sulfanylpropanoic acid?
(2R)-2-acetamido-2,3,3-trideuterio-3-(2,3-dideuteriophenyl)sulfanylpropanoic acid has a molecular weight of 244.33 g/mol, XLogP of 1.37, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetamido-2,3,3-trideuterio-3-(2,3-dideuteriophenyl)sulfanylpropanoic acid is sourced from PubChem (CID 91029222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).