2-amino-5-[[3-(1,4-diethoxy-1,4-dioxobutan-2-yl)sulfanyl-1-[(2-ethoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

C20H33N3O10S — CID 57252584

About 2-amino-5-[[3-(1,4-diethoxy-1,4-dioxobutan-2-yl)sulfanyl-1-[(2-ethoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

2-amino-5-[[3-(1,4-diethoxy-1,4-dioxobutan-2-yl)sulfanyl-1-[(2-ethoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 57252584) has the molecular formula C20H33N3O10S and a molecular weight of 507.56 g/mol. Its IUPAC name is 2-amino-5-[[3-(1,4-diethoxy-1,4-dioxobutan-2-yl)sulfanyl-1-[(2-ethoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 2-amino-5-[[3-(1,4-diethoxy-1,4-dioxobutan-2-yl)sulfanyl-1-[(2-ethoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 57252584
• Molecular Formula: C20H33N3O10S
• Molecular Weight: 507.56 g/mol
• Exact Mass: 507.19
• IUPAC Name: 2-amino-5-[[3-(1,4-diethoxy-1,4-dioxobutan-2-yl)sulfanyl-1-[(2-ethoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CCOC(=O)CNC(=O)C(CSC(CC(=O)OCC)C(=O)OCC)NC(=O)CCC(N)C(=O)O
• InChI: InChI=1S/C20H33N3O10S/c1-4-31-16(25)9-14(20(30)33-6-3)34-11-13(18(27)22-10-17(26)32-5-2)23-15(24)8-7-12(21)19(28)29/h12-14H,4-11,21H2,1-3H3,(H,22,27)(H,23,24)(H,28,29)
• InChIKey: OPWUZWZKIVRBKB-UHFFFAOYSA-N
• XLogP: -1.04
• TPSA: 200.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.56
LogP ≤ 5	-1.04
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-[(2-ethoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of 2-amino-5-[[3-(1,4-diethoxy-1,4-dioxobutan-2-yl)sulfanyl-1-[(2-ethoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 57252584) is 2-amino-5-[[3-(1,4-diethoxy-1,4-dioxobutan-2-yl)sulfanyl-1-[(2-ethoxy-2-oxoethyl)amino]-1-oxopropan-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-[(2-ethoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for 2-amino-5-[[3-(1,4-diethoxy-1,4-dioxobutan-2-yl)sulfanyl-1-[(2-ethoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is CCOC(=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-[(2-ethoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is OPWUZWZKIVRBKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O10S/c1-4-31-16(25)9-14(20(30)33-6-3)34-11-13(18(27)22-10-17(26)32-5-2)23-15(24)8-7-12(21)19(28)29/h12-14H,4-11,21H2,1-3H3,(H,22,27)(H,23,24)(H,28,29).

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

2-amino-5-[[3-(1,4-diethoxy-1,4-dioxobutan-2-yl)sulfanyl-1-[(2-ethoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 507.56 g/mol, XLogP of -1.04, 17 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-[(2-ethoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 57252584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).