2-[2-[carboxymethyl-[2-[2-[2-[2-(methylamino)ethylsulfanyl]cyclobutyl]sulfanylethylamino]-2-oxoethyl]amino]ethyl-(2-oxopropyl)amino]acetic acid

C20H36N4O6S2 — CID 58960472

About 2-[2-[carboxymethyl-[2-[2-[2-[2-(methylamino)ethylsulfanyl]cyclobutyl]sulfanylethylamino]-2-oxoethyl]amino]ethyl-(2-oxopropyl)amino]acetic acid

2-[2-[carboxymethyl-[2-[2-[2-[2-(methylamino)ethylsulfanyl]cyclobutyl]sulfanylethylamino]-2-oxoethyl]amino]ethyl-(2-oxopropyl)amino]acetic acid (PubChem CID 58960472) has the molecular formula C20H36N4O6S2 and a molecular weight of 492.66 g/mol. Its IUPAC name is 2-[2-[carboxymethyl-[2-[2-[2-[2-(methylamino)ethylsulfanyl]cyclobutyl]sulfanylethylamino]-2-oxoethyl]amino]ethyl-(2-oxopropyl)amino]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[carboxymethyl-[2-[2-[2-[2-(methylamino)ethylsulfanyl]cyclobutyl]sulfanylethylamino]-2-oxoethyl]amino]ethyl-(2-oxopropyl)amino]acetic acid
• PubChem CID: 58960472
• Molecular Formula: C20H36N4O6S2
• Molecular Weight: 492.66 g/mol
• Exact Mass: 492.21
• IUPAC Name: 2-[2-[carboxymethyl-[2-[2-[2-[2-(methylamino)ethylsulfanyl]cyclobutyl]sulfanylethylamino]-2-oxoethyl]amino]ethyl-(2-oxopropyl)amino]acetic acid
• SMILES: CNCCSC1CCC1SCCNC(=O)CN(CCN(CC(C)=O)CC(=O)O)CC(=O)O
• InChI: InChI=1S/C20H36N4O6S2/c1-15(25)11-23(13-19(27)28)7-8-24(14-20(29)30)12-18(26)22-6-10-32-17-4-3-16(17)31-9-5-21-2/h16-17,21H,3-14H2,1-2H3,(H,22,26)(H,27,28)(H,29,30)
• InChIKey: GHFJJHIMFSQVON-UHFFFAOYSA-N
• XLogP: -0.32
• TPSA: 139.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.66
LogP ≤ 5	-0.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[carboxymethyl-[2-[2-[2-[2-(methylamino)ethylsulfanyl]cyclobutyl]sulfanylethylamino]-2-oxoethyl]amino]ethyl-(2-oxopropyl)amino]acetic acid?

The IUPAC name of 2-[2-[carboxymethyl-[2-[2-[2-[2-(methylamino)ethylsulfanyl]cyclobutyl]sulfanylethylamino]-2-oxoethyl]amino]ethyl-(2-oxopropyl)amino]acetic acid (CID 58960472) is 2-[2-[carboxymethyl-[2-[2-[2-[2-(methylamino)ethylsulfanyl]cyclobutyl]sulfanylethylamino]-2-oxoethyl]amino]ethyl-(2-oxopropyl)amino]acetic acid.

What is the SMILES notation for 2-[2-[carboxymethyl-[2-[2-[2-[2-(methylamino)ethylsulfanyl]cyclobutyl]sulfanylethylamino]-2-oxoethyl]amino]ethyl-(2-oxopropyl)amino]acetic acid?

The canonical SMILES for 2-[2-[carboxymethyl-[2-[2-[2-[2-(methylamino)ethylsulfanyl]cyclobutyl]sulfanylethylamino]-2-oxoethyl]amino]ethyl-(2-oxopropyl)amino]acetic acid is CNCCSC1CCC1SCCNC(=O)CN(CCN(CC(C)=O)CC(=O)O)CC(=O)O.

What is the InChIKey of 2-[2-[carboxymethyl-[2-[2-[2-[2-(methylamino)ethylsulfanyl]cyclobutyl]sulfanylethylamino]-2-oxoethyl]amino]ethyl-(2-oxopropyl)amino]acetic acid?

The InChIKey is GHFJJHIMFSQVON-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N4O6S2/c1-15(25)11-23(13-19(27)28)7-8-24(14-20(29)30)12-18(26)22-6-10-32-17-4-3-16(17)31-9-5-21-2/h16-17,21H,3-14H2,1-2H3,(H,22,26)(H,27,28)(H,29,30).

What are the key properties of 2-[2-[carboxymethyl-[2-[2-[2-[2-(methylamino)ethylsulfanyl]cyclobutyl]sulfanylethylamino]-2-oxoethyl]amino]ethyl-(2-oxopropyl)amino]acetic acid?

2-[2-[carboxymethyl-[2-[2-[2-[2-(methylamino)ethylsulfanyl]cyclobutyl]sulfanylethylamino]-2-oxoethyl]amino]ethyl-(2-oxopropyl)amino]acetic acid has a molecular weight of 492.66 g/mol, XLogP of -0.32, 19 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[carboxymethyl-[2-[2-[2-[2-(methylamino)ethylsulfanyl]cyclobutyl]sulfanylethylamino]-2-oxoethyl]amino]ethyl-(2-oxopropyl)amino]acetic acid is sourced from PubChem (CID 58960472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).