5-[[3-[[4-[(2-amino-2-oxoethyl)amino]-1-carboxy-4-oxobutyl]amino]-1-sulfobut-3-en-2-yl]amino]-2,2,4,4-tetramethyl-5-oxopentanoic acid

C20H34N4O10S — CID 143937212

About 5-[[3-[[4-[(2-amino-2-oxoethyl)amino]-1-carboxy-4-oxobutyl]amino]-1-sulfobut-3-en-2-yl]amino]-2,2,4,4-tetramethyl-5-oxopentanoic acid

5-[[3-[[4-[(2-amino-2-oxoethyl)amino]-1-carboxy-4-oxobutyl]amino]-1-sulfobut-3-en-2-yl]amino]-2,2,4,4-tetramethyl-5-oxopentanoic acid (PubChem CID 143937212) has the molecular formula C20H34N4O10S and a molecular weight of 522.58 g/mol. Its IUPAC name is 5-[[3-[[4-[(2-amino-2-oxoethyl)amino]-1-carboxy-4-oxobutyl]amino]-1-sulfobut-3-en-2-yl]amino]-2,2,4,4-tetramethyl-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[[3-[[4-[(2-amino-2-oxoethyl)amino]-1-carboxy-4-oxobutyl]amino]-1-sulfobut-3-en-2-yl]amino]-2,2,4,4-tetramethyl-5-oxopentanoic acid
• PubChem CID: 143937212
• Molecular Formula: C20H34N4O10S
• Molecular Weight: 522.58 g/mol
• Exact Mass: 522.20
• IUPAC Name: 5-[[3-[[4-[(2-amino-2-oxoethyl)amino]-1-carboxy-4-oxobutyl]amino]-1-sulfobut-3-en-2-yl]amino]-2,2,4,4-tetramethyl-5-oxopentanoic acid
• SMILES: C=C(NC(CCC(=O)NCC(N)=O)C(=O)O)C(CS(=O)(=O)O)NC(=O)C(C)(C)CC(C)(C)C(=O)O
• InChI: InChI=1S/C20H34N4O10S/c1-11(23-12(16(27)28)6-7-15(26)22-8-14(21)25)13(9-35(32,33)34)24-17(29)19(2,3)10-20(4,5)18(30)31/h12-13,23H,1,6-10H2,2-5H3,(H2,21,25)(H,22,26)(H,24,29)(H,27,28)(H,30,31)(H,32,33,34)
• InChIKey: JOYFFQPHCJCREE-UHFFFAOYSA-N
• XLogP: -1.18
• TPSA: 242.29 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.58
LogP ≤ 5	-1.18
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[3-[[4-[(2-amino-2-oxoethyl)amino]-1-carboxy-4-oxobutyl]amino]-1-sulfobut-3-en-2-yl]amino]-2,2,4,4-tetramethyl-5-oxopentanoic acid?

The IUPAC name of 5-[[3-[[4-[(2-amino-2-oxoethyl)amino]-1-carboxy-4-oxobutyl]amino]-1-sulfobut-3-en-2-yl]amino]-2,2,4,4-tetramethyl-5-oxopentanoic acid (CID 143937212) is 5-[[3-[[4-[(2-amino-2-oxoethyl)amino]-1-carboxy-4-oxobutyl]amino]-1-sulfobut-3-en-2-yl]amino]-2,2,4,4-tetramethyl-5-oxopentanoic acid.

What is the SMILES notation for 5-[[3-[[4-[(2-amino-2-oxoethyl)amino]-1-carboxy-4-oxobutyl]amino]-1-sulfobut-3-en-2-yl]amino]-2,2,4,4-tetramethyl-5-oxopentanoic acid?

The canonical SMILES for 5-[[3-[[4-[(2-amino-2-oxoethyl)amino]-1-carboxy-4-oxobutyl]amino]-1-sulfobut-3-en-2-yl]amino]-2,2,4,4-tetramethyl-5-oxopentanoic acid is C=C(NC(CCC(=O)NCC(N)=O)C(=O)O)C(CS(=O)(=O)O)NC(=O)C(C)(C)CC(C)(C)C(=O)O.

What is the InChIKey of 5-[[3-[[4-[(2-amino-2-oxoethyl)amino]-1-carboxy-4-oxobutyl]amino]-1-sulfobut-3-en-2-yl]amino]-2,2,4,4-tetramethyl-5-oxopentanoic acid?

The InChIKey is JOYFFQPHCJCREE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O10S/c1-11(23-12(16(27)28)6-7-15(26)22-8-14(21)25)13(9-35(32,33)34)24-17(29)19(2,3)10-20(4,5)18(30)31/h12-13,23H,1,6-10H2,2-5H3,(H2,21,25)(H,22,26)(H,24,29)(H,27,28)(H,30,31)(H,32,33,34).

What are the key properties of 5-[[3-[[4-[(2-amino-2-oxoethyl)amino]-1-carboxy-4-oxobutyl]amino]-1-sulfobut-3-en-2-yl]amino]-2,2,4,4-tetramethyl-5-oxopentanoic acid?

5-[[3-[[4-[(2-amino-2-oxoethyl)amino]-1-carboxy-4-oxobutyl]amino]-1-sulfobut-3-en-2-yl]amino]-2,2,4,4-tetramethyl-5-oxopentanoic acid has a molecular weight of 522.58 g/mol, XLogP of -1.18, 16 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3-[[4-[(2-amino-2-oxoethyl)amino]-1-carboxy-4-oxobutyl]amino]-1-sulfobut-3-en-2-yl]amino]-2,2,4,4-tetramethyl-5-oxopentanoic acid is sourced from PubChem (CID 143937212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).