7-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid

C19H26NO5PS2 — CID 13136851

IUPAC7-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid
SMILESO=C(O)C1CC2(CN1C(=O)CP(=O)(O)CCCCc1ccccc1)SCCS2
InChIInChI=1S/C19H26NO5PS2/c21-17(20-14-19(27-10-11-28-19)12-16(20)18(22)23)13-26(24,25)9-5-4-8-15-6-2-1-3-7-15/h1-3,6-7,16H,4-5,8-14H2,(H,22,23)(H,24,25)
InChIKeySCLVAMUVMTZGEU-UHFFFAOYSA-N
MW443.53 g/mol
LogP3.14
Rot. Bonds8

About 7-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid

7-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid (PubChem CID 13136851) has the molecular formula C19H26NO5PS2 and a molecular weight of 443.53 g/mol. Its IUPAC name is 7-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid.

Molecular Properties

Compound Name7-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid
PubChem CID13136851
Molecular FormulaC19H26NO5PS2
Molecular Weight443.53 g/mol
Exact Mass443.10
IUPAC Name7-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid
SMILESO=C(O)C1CC2(CN1C(=O)CP(=O)(O)CCCCc1ccccc1)SCCS2
InChIInChI=1S/C19H26NO5PS2/c21-17(20-14-19(27-10-11-28-19)12-16(20)18(22)23)13-26(24,25)9-5-4-8-15-6-2-1-3-7-15/h1-3,6-7,16H,4-5,8-14H2,(H,22,23)(H,24,25)
InChIKeySCLVAMUVMTZGEU-UHFFFAOYSA-N
XLogP3.14
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid?
The IUPAC name of 7-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid (CID 13136851) is 7-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid.
What is the SMILES notation for 7-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid?
The canonical SMILES for 7-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid is O=C(O)C1CC2(CN1C(=O)CP(=O)(O)CCCCc1ccccc1)SCCS2.
What is the InChIKey of 7-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid?
The InChIKey is SCLVAMUVMTZGEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26NO5PS2/c21-17(20-14-19(27-10-11-28-19)12-16(20)18(22)23)13-26(24,25)9-5-4-8-15-6-2-1-3-7-15/h1-3,6-7,16H,4-5,8-14H2,(H,22,23)(H,24,25).
What are the key properties of 7-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid?
7-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid has a molecular weight of 443.53 g/mol, XLogP of 3.14, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid is sourced from PubChem (CID 13136851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).