5-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoic acid

C12H22N4O6S — CID 18224255

About 5-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoic acid

5-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoic acid (PubChem CID 18224255) has the molecular formula C12H22N4O6S and a molecular weight of 350.40 g/mol. Its IUPAC name is 5-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 18224255
• Molecular Formula: C12H22N4O6S
• Molecular Weight: 350.40 g/mol
• Exact Mass: 350.13
• IUPAC Name: 5-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoic acid
• SMILES: CC(O)C(N)C(=O)NC(CS)C(=O)NC(CCC(N)=O)C(=O)O
• InChI: InChI=1S/C12H22N4O6S/c1-5(17)9(14)11(20)16-7(4-23)10(19)15-6(12(21)22)2-3-8(13)18/h5-7,9,17,23H,2-4,14H2,1H3,(H2,13,18)(H,15,19)(H,16,20)(H,21,22)
• InChIKey: UTCFSBBXPWKLTG-UHFFFAOYSA-N
• XLogP: -3.06
• TPSA: 184.84 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	350.40
LogP ≤ 5	-3.06
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of 5-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoic acid (CID 18224255) is 5-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 5-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoic acid?

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

What is the InChIKey of 5-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoic acid?

The InChIKey is UTCFSBBXPWKLTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O6S/c1-5(17)9(14)11(20)16-7(4-23)10(19)15-6(12(21)22)2-3-8(13)18/h5-7,9,17,23H,2-4,14H2,1H3,(H2,13,18)(H,15,19)(H,16,20)(H,21,22).

What are the key properties of 5-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoic acid?

5-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoic acid has a molecular weight of 350.40 g/mol, XLogP of -3.06, 10 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 18224255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).