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

C8H14N2O5S — CID 71312805

IUPAC(2R)-3-(3-amino-2-hydroxy-3-oxopropyl)sulfanyl-2-[(2,2,2-trideuterioacetyl)amino]propanoic acid
SMILES[2H]C([2H])([2H])C(=O)N[C@@H](CSCC(O)C(N)=O)C(=O)O
InChIInChI=1S/C8H14N2O5S/c1-4(11)10-5(8(14)15)2-16-3-6(12)7(9)13/h5-6,12H,2-3H2,1H3,(H2,9,13)(H,10,11)(H,14,15)/t5-,6?/m0/s1/i1D3
InChIKeyGFVUOIIZUCFXSF-PHQZTYCUSA-N
MW253.29 g/mol
LogP-1.84
Rot. Bonds8

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

(2R)-3-(3-amino-2-hydroxy-3-oxopropyl)sulfanyl-2-[(2,2,2-trideuterioacetyl)amino]propanoic acid (PubChem CID 71312805) has the molecular formula C8H14N2O5S and a molecular weight of 253.29 g/mol. Its IUPAC name is (2R)-3-(3-amino-2-hydroxy-3-oxopropyl)sulfanyl-2-[(2,2,2-trideuterioacetyl)amino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-(3-amino-2-hydroxy-3-oxopropyl)sulfanyl-2-[(2,2,2-trideuterioacetyl)amino]propanoic acid
PubChem CID71312805
Molecular FormulaC8H14N2O5S
Molecular Weight253.29 g/mol
Exact Mass253.08
IUPAC Name(2R)-3-(3-amino-2-hydroxy-3-oxopropyl)sulfanyl-2-[(2,2,2-trideuterioacetyl)amino]propanoic acid
SMILES[2H]C([2H])([2H])C(=O)N[C@@H](CSCC(O)C(N)=O)C(=O)O
InChIInChI=1S/C8H14N2O5S/c1-4(11)10-5(8(14)15)2-16-3-6(12)7(9)13/h5-6,12H,2-3H2,1H3,(H2,9,13)(H,10,11)(H,14,15)/t5-,6?/m0/s1/i1D3
InChIKeyGFVUOIIZUCFXSF-PHQZTYCUSA-N
XLogP-1.84
TPSA129.72 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.29
LogP ≤ 5-1.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-(3-amino-2-hydroxy-3-oxopropyl)sulfanyl-2-[(2,2,2-trideuterioacetyl)amino]propanoic acid?
The IUPAC name of (2R)-3-(3-amino-2-hydroxy-3-oxopropyl)sulfanyl-2-[(2,2,2-trideuterioacetyl)amino]propanoic acid (CID 71312805) is (2R)-3-(3-amino-2-hydroxy-3-oxopropyl)sulfanyl-2-[(2,2,2-trideuterioacetyl)amino]propanoic acid.
What is the SMILES notation for (2R)-3-(3-amino-2-hydroxy-3-oxopropyl)sulfanyl-2-[(2,2,2-trideuterioacetyl)amino]propanoic acid?
The canonical SMILES for (2R)-3-(3-amino-2-hydroxy-3-oxopropyl)sulfanyl-2-[(2,2,2-trideuterioacetyl)amino]propanoic acid is [2H]C([2H])([2H])C(=O)N[C@@H](CSCC(O)C(N)=O)C(=O)O.
What is the InChIKey of (2R)-3-(3-amino-2-hydroxy-3-oxopropyl)sulfanyl-2-[(2,2,2-trideuterioacetyl)amino]propanoic acid?
The InChIKey is GFVUOIIZUCFXSF-PHQZTYCUSA-N. The full InChI is InChI=1S/C8H14N2O5S/c1-4(11)10-5(8(14)15)2-16-3-6(12)7(9)13/h5-6,12H,2-3H2,1H3,(H2,9,13)(H,10,11)(H,14,15)/t5-,6?/m0/s1/i1D3.
What are the key properties of (2R)-3-(3-amino-2-hydroxy-3-oxopropyl)sulfanyl-2-[(2,2,2-trideuterioacetyl)amino]propanoic acid?
(2R)-3-(3-amino-2-hydroxy-3-oxopropyl)sulfanyl-2-[(2,2,2-trideuterioacetyl)amino]propanoic acid has a molecular weight of 253.29 g/mol, XLogP of -1.84, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(3-amino-2-hydroxy-3-oxopropyl)sulfanyl-2-[(2,2,2-trideuterioacetyl)amino]propanoic acid is sourced from PubChem (CID 71312805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).