4-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylpentanoyl]amino]-5-[(1-carboxy-2-hydroxypropyl)amino]-5-oxopentanoic acid

C18H32N4O8S — CID 18258590

About 4-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylpentanoyl]amino]-5-[(1-carboxy-2-hydroxypropyl)amino]-5-oxopentanoic acid

4-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylpentanoyl]amino]-5-[(1-carboxy-2-hydroxypropyl)amino]-5-oxopentanoic acid (PubChem CID 18258590) has the molecular formula C18H32N4O8S and a molecular weight of 464.54 g/mol. Its IUPAC name is 4-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylpentanoyl]amino]-5-[(1-carboxy-2-hydroxypropyl)amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylpentanoyl]amino]-5-[(1-carboxy-2-hydroxypropyl)amino]-5-oxopentanoic acid
• PubChem CID: 18258590
• Molecular Formula: C18H32N4O8S
• Molecular Weight: 464.54 g/mol
• Exact Mass: 464.19
• IUPAC Name: 4-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylpentanoyl]amino]-5-[(1-carboxy-2-hydroxypropyl)amino]-5-oxopentanoic acid
• SMILES: CC(C)CC(NC(=O)C(N)CS)C(=O)NC(CCC(=O)O)C(=O)NC(C(=O)O)C(C)O
• InChI: InChI=1S/C18H32N4O8S/c1-8(2)6-12(21-15(26)10(19)7-31)17(28)20-11(4-5-13(24)25)16(27)22-14(9(3)23)18(29)30/h8-12,14,23,31H,4-7,19H2,1-3H3,(H,20,28)(H,21,26)(H,22,27)(H,24,25)(H,29,30)
• InChIKey: AAWZJLZMSQMMGM-UHFFFAOYSA-N
• XLogP: -1.93
• TPSA: 208.15 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.54
LogP ≤ 5	-1.93
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-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylpentanoyl]amino]-5-[(1-carboxy-2-hydroxypropyl)amino]-5-oxopentanoic acid?

The IUPAC name of 4-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylpentanoyl]amino]-5-[(1-carboxy-2-hydroxypropyl)amino]-5-oxopentanoic acid (CID 18258590) is 4-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylpentanoyl]amino]-5-[(1-carboxy-2-hydroxypropyl)amino]-5-oxopentanoic acid.

What is the SMILES notation for 4-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylpentanoyl]amino]-5-[(1-carboxy-2-hydroxypropyl)amino]-5-oxopentanoic acid?

The canonical SMILES for 4-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylpentanoyl]amino]-5-[(1-carboxy-2-hydroxypropyl)amino]-5-oxopentanoic acid is CC(C)CC(NC(=O)C(N)CS)C(=O)NC(CCC(=O)O)C(=O)NC(C(=O)O)C(C)O.

What is the InChIKey of 4-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylpentanoyl]amino]-5-[(1-carboxy-2-hydroxypropyl)amino]-5-oxopentanoic acid?

The InChIKey is AAWZJLZMSQMMGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N4O8S/c1-8(2)6-12(21-15(26)10(19)7-31)17(28)20-11(4-5-13(24)25)16(27)22-14(9(3)23)18(29)30/h8-12,14,23,31H,4-7,19H2,1-3H3,(H,20,28)(H,21,26)(H,22,27)(H,24,25)(H,29,30).

What are the key properties of 4-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylpentanoyl]amino]-5-[(1-carboxy-2-hydroxypropyl)amino]-5-oxopentanoic acid?

4-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylpentanoyl]amino]-5-[(1-carboxy-2-hydroxypropyl)amino]-5-oxopentanoic acid has a molecular weight of 464.54 g/mol, XLogP of -1.93, 14 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylpentanoyl]amino]-5-[(1-carboxy-2-hydroxypropyl)amino]-5-oxopentanoic acid is sourced from PubChem (CID 18258590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).