2-[8-(2-amino-3-methylpentanoyl)-4-dodecyl-3-oxo-1-thia-4,8-diazaspiro[4.5]decan-2-yl]acetic acid

C27H49N3O4S — CID 15955389

About 2-[8-(2-amino-3-methylpentanoyl)-4-dodecyl-3-oxo-1-thia-4,8-diazaspiro[4.5]decan-2-yl]acetic acid

2-[8-(2-amino-3-methylpentanoyl)-4-dodecyl-3-oxo-1-thia-4,8-diazaspiro[4.5]decan-2-yl]acetic acid (PubChem CID 15955389) has the molecular formula C27H49N3O4S and a molecular weight of 511.77 g/mol. Its IUPAC name is 2-[8-(2-amino-3-methylpentanoyl)-4-dodecyl-3-oxo-1-thia-4,8-diazaspiro[4.5]decan-2-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[8-(2-amino-3-methylpentanoyl)-4-dodecyl-3-oxo-1-thia-4,8-diazaspiro[4.5]decan-2-yl]acetic acid
• PubChem CID: 15955389
• Molecular Formula: C27H49N3O4S
• Molecular Weight: 511.77 g/mol
• Exact Mass: 511.34
• IUPAC Name: 2-[8-(2-amino-3-methylpentanoyl)-4-dodecyl-3-oxo-1-thia-4,8-diazaspiro[4.5]decan-2-yl]acetic acid
• SMILES: CCCCCCCCCCCCN1C(=O)C(CC(=O)O)SC12CCN(C(=O)C(N)C(C)CC)CC2
• InChI: InChI=1S/C27H49N3O4S/c1-4-6-7-8-9-10-11-12-13-14-17-30-25(33)22(20-23(31)32)35-27(30)15-18-29(19-16-27)26(34)24(28)21(3)5-2/h21-22,24H,4-20,28H2,1-3H3,(H,31,32)
• InChIKey: BSXKOTISQLLBFL-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 103.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.77
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[8-(2-amino-3-methylpentanoyl)-4-dodecyl-3-oxo-1-thia-4,8-diazaspiro[4.5]decan-2-yl]acetic acid?

The IUPAC name of 2-[8-(2-amino-3-methylpentanoyl)-4-dodecyl-3-oxo-1-thia-4,8-diazaspiro[4.5]decan-2-yl]acetic acid (CID 15955389) is 2-[8-(2-amino-3-methylpentanoyl)-4-dodecyl-3-oxo-1-thia-4,8-diazaspiro[4.5]decan-2-yl]acetic acid.

What is the SMILES notation for 2-[8-(2-amino-3-methylpentanoyl)-4-dodecyl-3-oxo-1-thia-4,8-diazaspiro[4.5]decan-2-yl]acetic acid?

The canonical SMILES for 2-[8-(2-amino-3-methylpentanoyl)-4-dodecyl-3-oxo-1-thia-4,8-diazaspiro[4.5]decan-2-yl]acetic acid is CCCCCCCCCCCCN1C(=O)C(CC(=O)O)SC12CCN(C(=O)C(N)C(C)CC)CC2.

What is the InChIKey of 2-[8-(2-amino-3-methylpentanoyl)-4-dodecyl-3-oxo-1-thia-4,8-diazaspiro[4.5]decan-2-yl]acetic acid?

The InChIKey is BSXKOTISQLLBFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H49N3O4S/c1-4-6-7-8-9-10-11-12-13-14-17-30-25(33)22(20-23(31)32)35-27(30)15-18-29(19-16-27)26(34)24(28)21(3)5-2/h21-22,24H,4-20,28H2,1-3H3,(H,31,32).

What are the key properties of 2-[8-(2-amino-3-methylpentanoyl)-4-dodecyl-3-oxo-1-thia-4,8-diazaspiro[4.5]decan-2-yl]acetic acid?

2-[8-(2-amino-3-methylpentanoyl)-4-dodecyl-3-oxo-1-thia-4,8-diazaspiro[4.5]decan-2-yl]acetic acid has a molecular weight of 511.77 g/mol, XLogP of 5.02, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[8-(2-amino-3-methylpentanoyl)-4-dodecyl-3-oxo-1-thia-4,8-diazaspiro[4.5]decan-2-yl]acetic acid is sourced from PubChem (CID 15955389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).