(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[methyl(trideuteriomethyl)arsanyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

C12H22AsN3O6S — CID 171382235

About (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[methyl(trideuteriomethyl)arsanyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[methyl(trideuteriomethyl)arsanyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 171382235) has the molecular formula C12H22AsN3O6S and a molecular weight of 414.33 g/mol. Its IUPAC name is (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[methyl(trideuteriomethyl)arsanyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[methyl(trideuteriomethyl)arsanyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 171382235
• Molecular Formula: C12H22AsN3O6S
• Molecular Weight: 414.33 g/mol
• Exact Mass: 414.06
• IUPAC Name: (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[methyl(trideuteriomethyl)arsanyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• SMILES: [2H]C([2H])([2H])[As](C)SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O
• InChI: InChI=1S/C12H22AsN3O6S/c1-13(2)23-6-8(11(20)15-5-10(18)19)16-9(17)4-3-7(14)12(21)22/h7-8H,3-6,14H2,1-2H3,(H,15,20)(H,16,17)(H,18,19)(H,21,22)/t7-,8-/m0/s1/i1D3/t7-,8-,13?
• InChIKey: JGDXFQORBMPJGR-ASOPIZAUSA-N
• XLogP: -1.15
• TPSA: 158.82 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.33
LogP ≤ 5	-1.15
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[methyl(trideuteriomethyl)arsanyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[methyl(trideuteriomethyl)arsanyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 171382235) is (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[methyl(trideuteriomethyl)arsanyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[methyl(trideuteriomethyl)arsanyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[methyl(trideuteriomethyl)arsanyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is [2H]C([2H])([2H])[As](C)SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O.

What is the InChIKey of (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[methyl(trideuteriomethyl)arsanyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is JGDXFQORBMPJGR-ASOPIZAUSA-N. The full InChI is InChI=1S/C12H22AsN3O6S/c1-13(2)23-6-8(11(20)15-5-10(18)19)16-9(17)4-3-7(14)12(21)22/h7-8H,3-6,14H2,1-2H3,(H,15,20)(H,16,17)(H,18,19)(H,21,22)/t7-,8-/m0/s1/i1D3/t7-,8-,13?.

What are the key properties of (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[methyl(trideuteriomethyl)arsanyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[methyl(trideuteriomethyl)arsanyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 414.33 g/mol, XLogP of -1.15, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[methyl(trideuteriomethyl)arsanyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 171382235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).