(2R)-3-(2-hydroxy-1-phenylethyl)sulfanyl-2-[(2,2,2-trideuterioacetyl)amino]propanoic acid

C13H17NO4S — CID 46780010

IUPAC(2R)-3-(2-hydroxy-1-phenylethyl)sulfanyl-2-[(2,2,2-trideuterioacetyl)amino]propanoic acid
SMILES[2H]C([2H])([2H])C(=O)N[C@@H](CSC(CO)c1ccccc1)C(=O)O
InChIInChI=1S/C13H17NO4S/c1-9(16)14-11(13(17)18)8-19-12(7-15)10-5-3-2-4-6-10/h2-6,11-12,15H,7-8H2,1H3,(H,14,16)(H,17,18)/t11-,12?/m0/s1/i1D3
InChIKeyXVYIBLSMGFJYAR-VMWUYHSFSA-N
MW286.37 g/mol
LogP1.04
Rot. Bonds8

About (2R)-3-(2-hydroxy-1-phenylethyl)sulfanyl-2-[(2,2,2-trideuterioacetyl)amino]propanoic acid

(2R)-3-(2-hydroxy-1-phenylethyl)sulfanyl-2-[(2,2,2-trideuterioacetyl)amino]propanoic acid (PubChem CID 46780010) has the molecular formula C13H17NO4S and a molecular weight of 286.37 g/mol. Its IUPAC name is (2R)-3-(2-hydroxy-1-phenylethyl)sulfanyl-2-[(2,2,2-trideuterioacetyl)amino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-(2-hydroxy-1-phenylethyl)sulfanyl-2-[(2,2,2-trideuterioacetyl)amino]propanoic acid
PubChem CID46780010
Molecular FormulaC13H17NO4S
Molecular Weight286.37 g/mol
Exact Mass286.11
IUPAC Name(2R)-3-(2-hydroxy-1-phenylethyl)sulfanyl-2-[(2,2,2-trideuterioacetyl)amino]propanoic acid
SMILES[2H]C([2H])([2H])C(=O)N[C@@H](CSC(CO)c1ccccc1)C(=O)O
InChIInChI=1S/C13H17NO4S/c1-9(16)14-11(13(17)18)8-19-12(7-15)10-5-3-2-4-6-10/h2-6,11-12,15H,7-8H2,1H3,(H,14,16)(H,17,18)/t11-,12?/m0/s1/i1D3
InChIKeyXVYIBLSMGFJYAR-VMWUYHSFSA-N
XLogP1.04
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2R)-3-(2-hydroxy-1-phenylethyl)sulfanyl-2-[(2,2,2-trideuterioacetyl)amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-acetamido-3-pyridin-2-ylsulfanylpropanoic acid
CID 64582685
(2R)-2-acetamido-3-(1-phenylpropan-2-ylsulfanyl)propanoic acid
CID 118063122
2-acetamido-3-[1-(4-chlorophenyl)-2-nitroethyl]sulfanylpropanoic acid
CID 4737753
2-acetamido-3-[3-(furan-2-yl)-1-(4-methylphenyl)-3-oxopropyl]sulfanylpropanoic acid
CID 4055211
(2R)-2-acetamido-3-pyrimidin-2-ylsulfanylpropanoic acid
CID 107775218
2-[(2-hydroxy-2-phenylacetyl)amino]-3-methylsulfanylpropanoic acid
CID 69256351
(2R)-3-prop-2-enylsulfanyl-2-[(2,2,2-trideuterioacetyl)amino]propanoic acid
CID 57369309
(2R)-2-acetamido-3-[2-hydroxy-5-[(2,2,2-trideuterioacetyl)amino]phenyl]sulfanylpropanoic acid
CID 166642233
2-acetamido-3-(benzyldisulfanyl)propanoic acid
CID 175403676
2-pentylsulfanyl-2-phenylethanol
CID 102415484
3-hydroxy-2-(1-phenylethylamino)propanoic acid
CID 15922108
(2S)-3-hydroxy-2-(1-phenylethylcarbamoylamino)propanoic acid
CID 61189105

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(2-hydroxy-1-phenylethyl)sulfanyl-2-[(2,2,2-trideuterioacetyl)amino]propanoic acid?
The IUPAC name of (2R)-3-(2-hydroxy-1-phenylethyl)sulfanyl-2-[(2,2,2-trideuterioacetyl)amino]propanoic acid (CID 46780010) is (2R)-3-(2-hydroxy-1-phenylethyl)sulfanyl-2-[(2,2,2-trideuterioacetyl)amino]propanoic acid.
What is the SMILES notation for (2R)-3-(2-hydroxy-1-phenylethyl)sulfanyl-2-[(2,2,2-trideuterioacetyl)amino]propanoic acid?
The canonical SMILES for (2R)-3-(2-hydroxy-1-phenylethyl)sulfanyl-2-[(2,2,2-trideuterioacetyl)amino]propanoic acid is [2H]C([2H])([2H])C(=O)N[C@@H](CSC(CO)c1ccccc1)C(=O)O.
What is the InChIKey of (2R)-3-(2-hydroxy-1-phenylethyl)sulfanyl-2-[(2,2,2-trideuterioacetyl)amino]propanoic acid?
The InChIKey is XVYIBLSMGFJYAR-VMWUYHSFSA-N. The full InChI is InChI=1S/C13H17NO4S/c1-9(16)14-11(13(17)18)8-19-12(7-15)10-5-3-2-4-6-10/h2-6,11-12,15H,7-8H2,1H3,(H,14,16)(H,17,18)/t11-,12?/m0/s1/i1D3.
What are the key properties of (2R)-3-(2-hydroxy-1-phenylethyl)sulfanyl-2-[(2,2,2-trideuterioacetyl)amino]propanoic acid?
(2R)-3-(2-hydroxy-1-phenylethyl)sulfanyl-2-[(2,2,2-trideuterioacetyl)amino]propanoic acid has a molecular weight of 286.37 g/mol, XLogP of 1.04, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(2-hydroxy-1-phenylethyl)sulfanyl-2-[(2,2,2-trideuterioacetyl)amino]propanoic acid is sourced from PubChem (CID 46780010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).