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'}

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

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Related Compounds

[2-[(8S)-8-methoxycarbonyl-1,4-dithia-7-azaspiro[4.4]nonan-7-yl]-2-oxoethyl]-(4-phenylbutyl)phosphinic acid
CID 14103105
(2R,4S)-4-cyclohexyl-1-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]pyrrolidine-2-carboxylic acid
CID 71316970
4-cyclohexyl-1-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]pyrrolidine-2-carboxylic acid
CID 12962084
dilithium;(2S)-1-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]-4-methoxypyrrolidine-2-carboxylate;(2S,4R)-1-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]-4-methoxypyrrolidine-2-carboxylate
CID 173252474
(8S)-7-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid
CID 13373614
4-amino-1-(5-phenylpentyl)pyrrolidine-2,4-dicarboxylic acid
CID 22369490
4-cyclohexyl-2-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]cyclopentane-1-carboxylic acid
CID 23541232
(2S)-2-[[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]amino]-3-methylbutanoic acid
CID 54377073
methyl (2S)-1-[2-[ethoxy(4-phenylbutyl)phosphoryl]acetyl]-4-hydroxypyrrolidine-2-carboxylate
CID 131712757
(2S)-2-[[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]amino]-4-methylpentanoic acid
CID 54482979
7-[(2S)-2-aminopropanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid
CID 57222065
(2S)-2-[[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]amino]hexanoic acid
CID 54148828

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).