4-amino-5-[[1-[[1-[(1-carboxy-2-methylpropyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid

C22H32N4O8S — CID 18264426

About 4-amino-5-[[1-[[1-[(1-carboxy-2-methylpropyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid

4-amino-5-[[1-[[1-[(1-carboxy-2-methylpropyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 18264426) has the molecular formula C22H32N4O8S and a molecular weight of 512.59 g/mol. Its IUPAC name is 4-amino-5-[[1-[[1-[(1-carboxy-2-methylpropyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-amino-5-[[1-[[1-[(1-carboxy-2-methylpropyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 18264426
• Molecular Formula: C22H32N4O8S
• Molecular Weight: 512.59 g/mol
• Exact Mass: 512.19
• IUPAC Name: 4-amino-5-[[1-[[1-[(1-carboxy-2-methylpropyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CC(C)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CS)NC(=O)C(N)CCC(=O)O)C(=O)O
• InChI: InChI=1S/C22H32N4O8S/c1-11(2)18(22(33)34)26-20(31)15(9-12-3-5-13(27)6-4-12)24-21(32)16(10-35)25-19(30)14(23)7-8-17(28)29/h3-6,11,14-16,18,27,35H,7-10,23H2,1-2H3,(H,24,32)(H,25,30)(H,26,31)(H,28,29)(H,33,34)
• InChIKey: WDAJHJVXYOHLEW-UHFFFAOYSA-N
• XLogP: -0.75
• TPSA: 208.15 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.59
LogP ≤ 5	-0.75
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-amino-5-[[1-[[1-[(1-carboxy-2-methylpropyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid (CID 18264426) is 4-amino-5-[[1-[[1-[(1-carboxy-2-methylpropyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid.

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

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

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

The InChIKey is WDAJHJVXYOHLEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O8S/c1-11(2)18(22(33)34)26-20(31)15(9-12-3-5-13(27)6-4-12)24-21(32)16(10-35)25-19(30)14(23)7-8-17(28)29/h3-6,11,14-16,18,27,35H,7-10,23H2,1-2H3,(H,24,32)(H,25,30)(H,26,31)(H,28,29)(H,33,34).

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

4-amino-5-[[1-[[1-[(1-carboxy-2-methylpropyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 512.59 g/mol, XLogP of -0.75, 14 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-5-[[1-[[1-[(1-carboxy-2-methylpropyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 18264426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).