(2R)-3-sulfanyl-2-[[3,3,3-trideuterio-2-sulfanyl-2-(trideuteriomethyl)propanoyl]amino]propanoic acid

C7H13NO3S2 — CID 169435121

IUPAC(2R)-3-sulfanyl-2-[[3,3,3-trideuterio-2-sulfanyl-2-(trideuteriomethyl)propanoyl]amino]propanoic acid
SMILES[2H]C([2H])([2H])C(S)(C(=O)N[C@@H](CS)C(=O)O)C([2H])([2H])[2H]
InChIInChI=1S/C7H13NO3S2/c1-7(2,13)6(11)8-4(3-12)5(9)10/h4,12-13H,3H2,1-2H3,(H,8,11)(H,9,10)/t4-/m0/s1/i1D3,2D3
InChIKeyVUAFHZCUKUDDBC-JJCAPIKSSA-N
MW229.36 g/mol
LogP0.19
Rot. Bonds6

About (2R)-3-sulfanyl-2-[[3,3,3-trideuterio-2-sulfanyl-2-(trideuteriomethyl)propanoyl]amino]propanoic acid

(2R)-3-sulfanyl-2-[[3,3,3-trideuterio-2-sulfanyl-2-(trideuteriomethyl)propanoyl]amino]propanoic acid (PubChem CID 169435121) has the molecular formula C7H13NO3S2 and a molecular weight of 229.36 g/mol. Its IUPAC name is (2R)-3-sulfanyl-2-[[3,3,3-trideuterio-2-sulfanyl-2-(trideuteriomethyl)propanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-sulfanyl-2-[[3,3,3-trideuterio-2-sulfanyl-2-(trideuteriomethyl)propanoyl]amino]propanoic acid
PubChem CID169435121
Molecular FormulaC7H13NO3S2
Molecular Weight229.36 g/mol
Exact Mass229.07
IUPAC Name(2R)-3-sulfanyl-2-[[3,3,3-trideuterio-2-sulfanyl-2-(trideuteriomethyl)propanoyl]amino]propanoic acid
SMILES[2H]C([2H])([2H])C(S)(C(=O)N[C@@H](CS)C(=O)O)C([2H])([2H])[2H]
InChIInChI=1S/C7H13NO3S2/c1-7(2,13)6(11)8-4(3-12)5(9)10/h4,12-13H,3H2,1-2H3,(H,8,11)(H,9,10)/t4-/m0/s1/i1D3,2D3
InChIKeyVUAFHZCUKUDDBC-JJCAPIKSSA-N
XLogP0.19
TPSA66.40 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.36
LogP ≤ 50.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (2R)-3-sulfanyl-2-[[3,3,3-trideuterio-2-sulfanyl-2-(trideuteriomethyl)propanoyl]amino]propanoic acid with MolForge

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Related Compounds

2-[(2-methyl-2-sulfanylpropanoyl)amino]-3-sulfanylpropanoic acid
CID 2459
(2R)-2-[(2-methyl-2-sulfanylpropanoyl)amino]-4-sulfanylbutanoic acid
CID 14969956
(2S)-2-acetamido-3-sulfanylpropanoic acid;bis((2R)-2-acetamido-3-sulfanylpropanoic acid)
CID 87596071
3-ethylsulfanyl-2-[(2-methyl-2-sulfanylpropanoyl)amino]propanoic acid
CID 170448274
2-acetamido-3-sulfanylpropanoic acid;azane
CID 14369897
2-[(2,2-dimethylpropanoylamino)methylamino]-3-sulfanylpropanoic acid
CID 21121295
(2R)-2-[(3-fluoro-3-methylbutanoyl)amino]-3-sulfanylpropanoic acid
CID 172607861
lithium;(2R)-2-acetamido-3-sulfanylpropanoic acid;hydride
CID 175290404
(2R)-2-(oxaldehydoylamino)-3-sulfanylpropanoic acid
CID 140823878
(2R)-2-(ethylcarbamoylamino)-3-sulfanylpropanoic acid
CID 23618356
(2R)-2-[(2-hydroxyacetyl)amino]-3-sulfanylpropanoic acid
CID 87097577
(2S)-2-[(2-methyl-2-sulfanylpropanoyl)amino]propanoic acid
CID 139669849

Frequently Asked Questions

What is the IUPAC name of (2R)-3-sulfanyl-2-[[3,3,3-trideuterio-2-sulfanyl-2-(trideuteriomethyl)propanoyl]amino]propanoic acid?
The IUPAC name of (2R)-3-sulfanyl-2-[[3,3,3-trideuterio-2-sulfanyl-2-(trideuteriomethyl)propanoyl]amino]propanoic acid (CID 169435121) is (2R)-3-sulfanyl-2-[[3,3,3-trideuterio-2-sulfanyl-2-(trideuteriomethyl)propanoyl]amino]propanoic acid.
What is the SMILES notation for (2R)-3-sulfanyl-2-[[3,3,3-trideuterio-2-sulfanyl-2-(trideuteriomethyl)propanoyl]amino]propanoic acid?
The canonical SMILES for (2R)-3-sulfanyl-2-[[3,3,3-trideuterio-2-sulfanyl-2-(trideuteriomethyl)propanoyl]amino]propanoic acid is [2H]C([2H])([2H])C(S)(C(=O)N[C@@H](CS)C(=O)O)C([2H])([2H])[2H].
What is the InChIKey of (2R)-3-sulfanyl-2-[[3,3,3-trideuterio-2-sulfanyl-2-(trideuteriomethyl)propanoyl]amino]propanoic acid?
The InChIKey is VUAFHZCUKUDDBC-JJCAPIKSSA-N. The full InChI is InChI=1S/C7H13NO3S2/c1-7(2,13)6(11)8-4(3-12)5(9)10/h4,12-13H,3H2,1-2H3,(H,8,11)(H,9,10)/t4-/m0/s1/i1D3,2D3.
What are the key properties of (2R)-3-sulfanyl-2-[[3,3,3-trideuterio-2-sulfanyl-2-(trideuteriomethyl)propanoyl]amino]propanoic acid?
(2R)-3-sulfanyl-2-[[3,3,3-trideuterio-2-sulfanyl-2-(trideuteriomethyl)propanoyl]amino]propanoic acid has a molecular weight of 229.36 g/mol, XLogP of 0.19, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-sulfanyl-2-[[3,3,3-trideuterio-2-sulfanyl-2-(trideuteriomethyl)propanoyl]amino]propanoic acid is sourced from PubChem (CID 169435121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).