4-amino-5-[[4-carboxy-1-[[1-[(1-carboxy-2-sulfanylethyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

C22H30N4O10S — CID 18264803

About 4-amino-5-[[4-carboxy-1-[[1-[(1-carboxy-2-sulfanylethyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

4-amino-5-[[4-carboxy-1-[[1-[(1-carboxy-2-sulfanylethyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 18264803) has the molecular formula C22H30N4O10S and a molecular weight of 542.57 g/mol. Its IUPAC name is 4-amino-5-[[4-carboxy-1-[[1-[(1-carboxy-2-sulfanylethyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-amino-5-[[4-carboxy-1-[[1-[(1-carboxy-2-sulfanylethyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 18264803
• Molecular Formula: C22H30N4O10S
• Molecular Weight: 542.57 g/mol
• Exact Mass: 542.17
• IUPAC Name: 4-amino-5-[[4-carboxy-1-[[1-[(1-carboxy-2-sulfanylethyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
• SMILES: NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CS)C(=O)O
• InChI: InChI=1S/C22H30N4O10S/c23-13(5-7-17(28)29)19(32)24-14(6-8-18(30)31)20(33)25-15(9-11-1-3-12(27)4-2-11)21(34)26-16(10-37)22(35)36/h1-4,13-16,27,37H,5-10,23H2,(H,24,32)(H,25,33)(H,26,34)(H,28,29)(H,30,31)(H,35,36)
• InChIKey: PCRWJVZKVICQJG-UHFFFAOYSA-N
• XLogP: -1.54
• TPSA: 245.45 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.57
LogP ≤ 5	-1.54
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[[4-carboxy-1-[[1-[(1-carboxy-2-sulfanylethyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of 4-amino-5-[[4-carboxy-1-[[1-[(1-carboxy-2-sulfanylethyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid (CID 18264803) is 4-amino-5-[[4-carboxy-1-[[1-[(1-carboxy-2-sulfanylethyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 4-amino-5-[[4-carboxy-1-[[1-[(1-carboxy-2-sulfanylethyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for 4-amino-5-[[4-carboxy-1-[[1-[(1-carboxy-2-sulfanylethyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid is NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CS)C(=O)O.

What is the InChIKey of 4-amino-5-[[4-carboxy-1-[[1-[(1-carboxy-2-sulfanylethyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is PCRWJVZKVICQJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O10S/c23-13(5-7-17(28)29)19(32)24-14(6-8-18(30)31)20(33)25-15(9-11-1-3-12(27)4-2-11)21(34)26-16(10-37)22(35)36/h1-4,13-16,27,37H,5-10,23H2,(H,24,32)(H,25,33)(H,26,34)(H,28,29)(H,30,31)(H,35,36).

What are the key properties of 4-amino-5-[[4-carboxy-1-[[1-[(1-carboxy-2-sulfanylethyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

4-amino-5-[[4-carboxy-1-[[1-[(1-carboxy-2-sulfanylethyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 542.57 g/mol, XLogP of -1.54, 16 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-5-[[4-carboxy-1-[[1-[(1-carboxy-2-sulfanylethyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 18264803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).