2-amino-5-[[1-(carboxymethylamino)-3-(8-hydroxy-3-methyl-1,4-dioxonaphthalen-2-yl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

C21H23N3O9S — CID 52942238

About 2-amino-5-[[1-(carboxymethylamino)-3-(8-hydroxy-3-methyl-1,4-dioxonaphthalen-2-yl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

2-amino-5-[[1-(carboxymethylamino)-3-(8-hydroxy-3-methyl-1,4-dioxonaphthalen-2-yl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 52942238) has the molecular formula C21H23N3O9S and a molecular weight of 493.49 g/mol. Its IUPAC name is 2-amino-5-[[1-(carboxymethylamino)-3-(8-hydroxy-3-methyl-1,4-dioxonaphthalen-2-yl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 2-amino-5-[[1-(carboxymethylamino)-3-(8-hydroxy-3-methyl-1,4-dioxonaphthalen-2-yl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 52942238
• Molecular Formula: C21H23N3O9S
• Molecular Weight: 493.49 g/mol
• Exact Mass: 493.12
• IUPAC Name: 2-amino-5-[[1-(carboxymethylamino)-3-(8-hydroxy-3-methyl-1,4-dioxonaphthalen-2-yl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CC1=C(SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O)C(=O)c2c(O)cccc2C1=O
• InChI: InChI=1S/C21H23N3O9S/c1-9-17(29)10-3-2-4-13(25)16(10)18(30)19(9)34-8-12(20(31)23-7-15(27)28)24-14(26)6-5-11(22)21(32)33/h2-4,11-12,25H,5-8,22H2,1H3,(H,23,31)(H,24,26)(H,27,28)(H,32,33)
• InChIKey: BDYFQNKCGGLANN-UHFFFAOYSA-N
• XLogP: -0.34
• TPSA: 213.19 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.49
LogP ≤ 5	-0.34
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[[1-(carboxymethylamino)-3-(8-hydroxy-3-methyl-1,4-dioxonaphthalen-2-yl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of 2-amino-5-[[1-(carboxymethylamino)-3-(8-hydroxy-3-methyl-1,4-dioxonaphthalen-2-yl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 52942238) is 2-amino-5-[[1-(carboxymethylamino)-3-(8-hydroxy-3-methyl-1,4-dioxonaphthalen-2-yl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 2-amino-5-[[1-(carboxymethylamino)-3-(8-hydroxy-3-methyl-1,4-dioxonaphthalen-2-yl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for 2-amino-5-[[1-(carboxymethylamino)-3-(8-hydroxy-3-methyl-1,4-dioxonaphthalen-2-yl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is CC1=C(SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O)C(=O)c2c(O)cccc2C1=O.

What is the InChIKey of 2-amino-5-[[1-(carboxymethylamino)-3-(8-hydroxy-3-methyl-1,4-dioxonaphthalen-2-yl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is BDYFQNKCGGLANN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O9S/c1-9-17(29)10-3-2-4-13(25)16(10)18(30)19(9)34-8-12(20(31)23-7-15(27)28)24-14(26)6-5-11(22)21(32)33/h2-4,11-12,25H,5-8,22H2,1H3,(H,23,31)(H,24,26)(H,27,28)(H,32,33).

What are the key properties of 2-amino-5-[[1-(carboxymethylamino)-3-(8-hydroxy-3-methyl-1,4-dioxonaphthalen-2-yl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

2-amino-5-[[1-(carboxymethylamino)-3-(8-hydroxy-3-methyl-1,4-dioxonaphthalen-2-yl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 493.49 g/mol, XLogP of -0.34, 11 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-5-[[1-(carboxymethylamino)-3-(8-hydroxy-3-methyl-1,4-dioxonaphthalen-2-yl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 52942238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).