(2R)-3-prop-2-enylsulfanyl-2-[(2,2,2-trideuterioacetyl)amino]propanoic acid

C8H13NO3S — CID 57369309

IUPAC(2R)-3-prop-2-enylsulfanyl-2-[(2,2,2-trideuterioacetyl)amino]propanoic acid
SMILES[2H]C([2H])([2H])C(=O)N[C@@H](CSCC=C)C(=O)O
InChIInChI=1S/C8H13NO3S/c1-3-4-13-5-7(8(11)12)9-6(2)10/h3,7H,1,4-5H2,2H3,(H,9,10)(H,11,12)/t7-/m0/s1/i2D3
InChIKeyLKRAEHUDIUJBSF-HMQROFFESA-N
MW206.28 g/mol
LogP0.49
Rot. Bonds7

About (2R)-3-prop-2-enylsulfanyl-2-[(2,2,2-trideuterioacetyl)amino]propanoic acid

(2R)-3-prop-2-enylsulfanyl-2-[(2,2,2-trideuterioacetyl)amino]propanoic acid (PubChem CID 57369309) has the molecular formula C8H13NO3S and a molecular weight of 206.28 g/mol. Its IUPAC name is (2R)-3-prop-2-enylsulfanyl-2-[(2,2,2-trideuterioacetyl)amino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-prop-2-enylsulfanyl-2-[(2,2,2-trideuterioacetyl)amino]propanoic acid
PubChem CID57369309
Molecular FormulaC8H13NO3S
Molecular Weight206.28 g/mol
Exact Mass206.08
IUPAC Name(2R)-3-prop-2-enylsulfanyl-2-[(2,2,2-trideuterioacetyl)amino]propanoic acid
SMILES[2H]C([2H])([2H])C(=O)N[C@@H](CSCC=C)C(=O)O
InChIInChI=1S/C8H13NO3S/c1-3-4-13-5-7(8(11)12)9-6(2)10/h3,7H,1,4-5H2,2H3,(H,9,10)(H,11,12)/t7-/m0/s1/i2D3
InChIKeyLKRAEHUDIUJBSF-HMQROFFESA-N
XLogP0.49
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-prop-2-enylsulfanyl-2-[(2,2,2-trideuterioacetyl)amino]propanoic acid?
The IUPAC name of (2R)-3-prop-2-enylsulfanyl-2-[(2,2,2-trideuterioacetyl)amino]propanoic acid (CID 57369309) is (2R)-3-prop-2-enylsulfanyl-2-[(2,2,2-trideuterioacetyl)amino]propanoic acid.
What is the SMILES notation for (2R)-3-prop-2-enylsulfanyl-2-[(2,2,2-trideuterioacetyl)amino]propanoic acid?
The canonical SMILES for (2R)-3-prop-2-enylsulfanyl-2-[(2,2,2-trideuterioacetyl)amino]propanoic acid is [2H]C([2H])([2H])C(=O)N[C@@H](CSCC=C)C(=O)O.
What is the InChIKey of (2R)-3-prop-2-enylsulfanyl-2-[(2,2,2-trideuterioacetyl)amino]propanoic acid?
The InChIKey is LKRAEHUDIUJBSF-HMQROFFESA-N. The full InChI is InChI=1S/C8H13NO3S/c1-3-4-13-5-7(8(11)12)9-6(2)10/h3,7H,1,4-5H2,2H3,(H,9,10)(H,11,12)/t7-/m0/s1/i2D3.
What are the key properties of (2R)-3-prop-2-enylsulfanyl-2-[(2,2,2-trideuterioacetyl)amino]propanoic acid?
(2R)-3-prop-2-enylsulfanyl-2-[(2,2,2-trideuterioacetyl)amino]propanoic acid has a molecular weight of 206.28 g/mol, XLogP of 0.49, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-prop-2-enylsulfanyl-2-[(2,2,2-trideuterioacetyl)amino]propanoic acid is sourced from PubChem (CID 57369309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).