2-amino-5-[[3-(1,4-diethoxy-1,4-dioxobutan-2-yl)sulfanyl-1-oxo-1-[(2-oxo-2-propoxyethyl)amino]propan-2-yl]amino]-5-oxopentanoic acid

C21H35N3O10S — CID 85154931

About 2-amino-5-[[3-(1,4-diethoxy-1,4-dioxobutan-2-yl)sulfanyl-1-oxo-1-[(2-oxo-2-propoxyethyl)amino]propan-2-yl]amino]-5-oxopentanoic acid

2-amino-5-[[3-(1,4-diethoxy-1,4-dioxobutan-2-yl)sulfanyl-1-oxo-1-[(2-oxo-2-propoxyethyl)amino]propan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 85154931) has the molecular formula C21H35N3O10S and a molecular weight of 521.59 g/mol. Its IUPAC name is 2-amino-5-[[3-(1,4-diethoxy-1,4-dioxobutan-2-yl)sulfanyl-1-oxo-1-[(2-oxo-2-propoxyethyl)amino]propan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 2-amino-5-[[3-(1,4-diethoxy-1,4-dioxobutan-2-yl)sulfanyl-1-oxo-1-[(2-oxo-2-propoxyethyl)amino]propan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 85154931
• Molecular Formula: C21H35N3O10S
• Molecular Weight: 521.59 g/mol
• Exact Mass: 521.20
• IUPAC Name: 2-amino-5-[[3-(1,4-diethoxy-1,4-dioxobutan-2-yl)sulfanyl-1-oxo-1-[(2-oxo-2-propoxyethyl)amino]propan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CCCOC(=O)CNC(=O)C(CSC(CC(=O)OCC)C(=O)OCC)NC(=O)CCC(N)C(=O)O
• InChI: InChI=1S/C21H35N3O10S/c1-4-9-34-18(27)11-23-19(28)14(24-16(25)8-7-13(22)20(29)30)12-35-15(21(31)33-6-3)10-17(26)32-5-2/h13-15H,4-12,22H2,1-3H3,(H,23,28)(H,24,25)(H,29,30)
• InChIKey: LZPHEAXEGNHZOB-UHFFFAOYSA-N
• XLogP: -0.65
• TPSA: 200.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.59
LogP ≤ 5	-0.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[[3-(1,4-diethoxy-1,4-dioxobutan-2-yl)sulfanyl-1-oxo-1-[(2-oxo-2-propoxyethyl)amino]propan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of 2-amino-5-[[3-(1,4-diethoxy-1,4-dioxobutan-2-yl)sulfanyl-1-oxo-1-[(2-oxo-2-propoxyethyl)amino]propan-2-yl]amino]-5-oxopentanoic acid (CID 85154931) is 2-amino-5-[[3-(1,4-diethoxy-1,4-dioxobutan-2-yl)sulfanyl-1-oxo-1-[(2-oxo-2-propoxyethyl)amino]propan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 2-amino-5-[[3-(1,4-diethoxy-1,4-dioxobutan-2-yl)sulfanyl-1-oxo-1-[(2-oxo-2-propoxyethyl)amino]propan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for 2-amino-5-[[3-(1,4-diethoxy-1,4-dioxobutan-2-yl)sulfanyl-1-oxo-1-[(2-oxo-2-propoxyethyl)amino]propan-2-yl]amino]-5-oxopentanoic acid is CCCOC(=O)CNC(=O)C(CSC(CC(=O)OCC)C(=O)OCC)NC(=O)CCC(N)C(=O)O.

What is the InChIKey of 2-amino-5-[[3-(1,4-diethoxy-1,4-dioxobutan-2-yl)sulfanyl-1-oxo-1-[(2-oxo-2-propoxyethyl)amino]propan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is LZPHEAXEGNHZOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N3O10S/c1-4-9-34-18(27)11-23-19(28)14(24-16(25)8-7-13(22)20(29)30)12-35-15(21(31)33-6-3)10-17(26)32-5-2/h13-15H,4-12,22H2,1-3H3,(H,23,28)(H,24,25)(H,29,30).

What are the key properties of 2-amino-5-[[3-(1,4-diethoxy-1,4-dioxobutan-2-yl)sulfanyl-1-oxo-1-[(2-oxo-2-propoxyethyl)amino]propan-2-yl]amino]-5-oxopentanoic acid?

2-amino-5-[[3-(1,4-diethoxy-1,4-dioxobutan-2-yl)sulfanyl-1-oxo-1-[(2-oxo-2-propoxyethyl)amino]propan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 521.59 g/mol, XLogP of -0.65, 18 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-5-[[3-(1,4-diethoxy-1,4-dioxobutan-2-yl)sulfanyl-1-oxo-1-[(2-oxo-2-propoxyethyl)amino]propan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 85154931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).