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

C25H43N3O6S — CID 15955391

IUPAC3-amino-4-[2-(carboxymethyl)-4-dodecyl-3-oxo-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-4-oxobutanoic acid
SMILESCCCCCCCCCCCCN1C(=O)C(CC(=O)O)SC12CCN(C(=O)C(N)CC(=O)O)CC2
InChIInChI=1S/C25H43N3O6S/c1-2-3-4-5-6-7-8-9-10-11-14-28-24(34)20(18-22(31)32)35-25(28)12-15-27(16-13-25)23(33)19(26)17-21(29)30/h19-20H,2-18,26H2,1H3,(H,29,30)(H,31,32)
InChIKeyXRRBNFWUKKXFIB-UHFFFAOYSA-N
MW513.70 g/mol
LogP3.45
Rot. Bonds16

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

3-amino-4-[2-(carboxymethyl)-4-dodecyl-3-oxo-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-4-oxobutanoic acid (PubChem CID 15955391) has the molecular formula C25H43N3O6S and a molecular weight of 513.70 g/mol. Its IUPAC name is 3-amino-4-[2-(carboxymethyl)-4-dodecyl-3-oxo-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-amino-4-[2-(carboxymethyl)-4-dodecyl-3-oxo-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-4-oxobutanoic acid
PubChem CID15955391
Molecular FormulaC25H43N3O6S
Molecular Weight513.70 g/mol
Exact Mass513.29
IUPAC Name3-amino-4-[2-(carboxymethyl)-4-dodecyl-3-oxo-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-4-oxobutanoic acid
SMILESCCCCCCCCCCCCN1C(=O)C(CC(=O)O)SC12CCN(C(=O)C(N)CC(=O)O)CC2
InChIInChI=1S/C25H43N3O6S/c1-2-3-4-5-6-7-8-9-10-11-14-28-24(34)20(18-22(31)32)35-25(28)12-15-27(16-13-25)23(33)19(26)17-21(29)30/h19-20H,2-18,26H2,1H3,(H,29,30)(H,31,32)
InChIKeyXRRBNFWUKKXFIB-UHFFFAOYSA-N
XLogP3.45
TPSA141.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.70
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[2-(carboxymethyl)-4-dodecyl-3-oxo-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-4-oxobutanoic acid?
The IUPAC name of 3-amino-4-[2-(carboxymethyl)-4-dodecyl-3-oxo-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-4-oxobutanoic acid (CID 15955391) is 3-amino-4-[2-(carboxymethyl)-4-dodecyl-3-oxo-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-4-oxobutanoic acid.
What is the SMILES notation for 3-amino-4-[2-(carboxymethyl)-4-dodecyl-3-oxo-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-4-oxobutanoic acid?
The canonical SMILES for 3-amino-4-[2-(carboxymethyl)-4-dodecyl-3-oxo-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-4-oxobutanoic acid is CCCCCCCCCCCCN1C(=O)C(CC(=O)O)SC12CCN(C(=O)C(N)CC(=O)O)CC2.
What is the InChIKey of 3-amino-4-[2-(carboxymethyl)-4-dodecyl-3-oxo-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-4-oxobutanoic acid?
The InChIKey is XRRBNFWUKKXFIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H43N3O6S/c1-2-3-4-5-6-7-8-9-10-11-14-28-24(34)20(18-22(31)32)35-25(28)12-15-27(16-13-25)23(33)19(26)17-21(29)30/h19-20H,2-18,26H2,1H3,(H,29,30)(H,31,32).
What are the key properties of 3-amino-4-[2-(carboxymethyl)-4-dodecyl-3-oxo-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-4-oxobutanoic acid?
3-amino-4-[2-(carboxymethyl)-4-dodecyl-3-oxo-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-4-oxobutanoic acid has a molecular weight of 513.70 g/mol, XLogP of 3.45, 16 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[2-(carboxymethyl)-4-dodecyl-3-oxo-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-4-oxobutanoic acid is sourced from PubChem (CID 15955391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).