disodium;(2S)-2-amino-5-[[(2R)-1-(carboxylatomethylamino)-3-[2-hydroxy-5-[(2,2,2-trideuterioacetyl)amino]phenyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoate

C18H22N4Na2O8S — CID 169432497

About disodium;(2S)-2-amino-5-[[(2R)-1-(carboxylatomethylamino)-3-[2-hydroxy-5-[(2,2,2-trideuterioacetyl)amino]phenyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoate

disodium;(2S)-2-amino-5-[[(2R)-1-(carboxylatomethylamino)-3-[2-hydroxy-5-[(2,2,2-trideuterioacetyl)amino]phenyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoate (PubChem CID 169432497) has the molecular formula C18H22N4Na2O8S and a molecular weight of 503.46 g/mol. Its IUPAC name is disodium;(2S)-2-amino-5-[[(2R)-1-(carboxylatomethylamino)-3-[2-hydroxy-5-[(2,2,2-trideuterioacetyl)amino]phenyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoate.

Molecular Properties

• Compound Name: disodium;(2S)-2-amino-5-[[(2R)-1-(carboxylatomethylamino)-3-[2-hydroxy-5-[(2,2,2-trideuterioacetyl)amino]phenyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoate
• PubChem CID: 169432497
• Molecular Formula: C18H22N4Na2O8S
• Molecular Weight: 503.46 g/mol
• Exact Mass: 503.11
• IUPAC Name: disodium;(2S)-2-amino-5-[[(2R)-1-(carboxylatomethylamino)-3-[2-hydroxy-5-[(2,2,2-trideuterioacetyl)amino]phenyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoate
• SMILES: [2H]C([2H])([2H])C(=O)Nc1ccc(O)c(SC[C@H](NC(=O)CC[C@H](N)C(=O)[O-])C(=O)NCC(=O)[O-])c1.[Na+].[Na+]
• InChI: InChI=1S/C18H24N4O8S.2Na/c1-9(23)21-10-2-4-13(24)14(6-10)31-8-12(17(28)20-7-16(26)27)22-15(25)5-3-11(19)18(29)30;;/h2,4,6,11-12,24H,3,5,7-8,19H2,1H3,(H,20,28)(H,21,23)(H,22,25)(H,26,27)(H,29,30);;/q;2*+1/p-2/t11-,12-;;/m0../s1/i1D3
• InChIKey: PFUAJERIABFVCS-HCEPZJLESA-L
• XLogP: -9.34
• TPSA: 213.81 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.46
LogP ≤ 5	-9.34
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of disodium;(2S)-2-amino-5-[[(2R)-1-(carboxylatomethylamino)-3-[2-hydroxy-5-[(2,2,2-trideuterioacetyl)amino]phenyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoate?

The IUPAC name of disodium;(2S)-2-amino-5-[[(2R)-1-(carboxylatomethylamino)-3-[2-hydroxy-5-[(2,2,2-trideuterioacetyl)amino]phenyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoate (CID 169432497) is disodium;(2S)-2-amino-5-[[(2R)-1-(carboxylatomethylamino)-3-[2-hydroxy-5-[(2,2,2-trideuterioacetyl)amino]phenyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoate.

What is the SMILES notation for disodium;(2S)-2-amino-5-[[(2R)-1-(carboxylatomethylamino)-3-[2-hydroxy-5-[(2,2,2-trideuterioacetyl)amino]phenyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoate?

The canonical SMILES for disodium;(2S)-2-amino-5-[[(2R)-1-(carboxylatomethylamino)-3-[2-hydroxy-5-[(2,2,2-trideuterioacetyl)amino]phenyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoate is [2H]C([2H])([2H])C(=O)Nc1ccc(O)c(SC[C@H](NC(=O)CC[C@H](N)C(=O)[O-])C(=O)NCC(=O)[O-])c1.[Na+].[Na+].

What is the InChIKey of disodium;(2S)-2-amino-5-[[(2R)-1-(carboxylatomethylamino)-3-[2-hydroxy-5-[(2,2,2-trideuterioacetyl)amino]phenyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoate?

The InChIKey is PFUAJERIABFVCS-HCEPZJLESA-L. The full InChI is InChI=1S/C18H24N4O8S.2Na/c1-9(23)21-10-2-4-13(24)14(6-10)31-8-12(17(28)20-7-16(26)27)22-15(25)5-3-11(19)18(29)30;;/h2,4,6,11-12,24H,3,5,7-8,19H2,1H3,(H,20,28)(H,21,23)(H,22,25)(H,26,27)(H,29,30);;/q;2*+1/p-2/t11-,12-;;/m0../s1/i1D3;;.

What are the key properties of disodium;(2S)-2-amino-5-[[(2R)-1-(carboxylatomethylamino)-3-[2-hydroxy-5-[(2,2,2-trideuterioacetyl)amino]phenyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoate?

disodium;(2S)-2-amino-5-[[(2R)-1-(carboxylatomethylamino)-3-[2-hydroxy-5-[(2,2,2-trideuterioacetyl)amino]phenyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoate has a molecular weight of 503.46 g/mol, XLogP of -9.34, 13 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;(2S)-2-amino-5-[[(2R)-1-(carboxylatomethylamino)-3-[2-hydroxy-5-[(2,2,2-trideuterioacetyl)amino]phenyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoate is sourced from PubChem (CID 169432497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).