lithium (8S)-7-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylate

C19H25LiNO5PS2 — CID 70686892

IUPAClithium (8S)-7-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylate
SMILESO=C([O-])[C@@H]1CC2(CN1C(=O)CP(=O)(O)CCCCc1ccccc1)SCCS2.[Li+]
InChIInChI=1S/C19H26NO5PS2.Li/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);/q;+1/p-1/t16-;/m0./s1
InChIKeyDFXNPQVIKXXANO-NTISSMGPSA-M
MW449.46 g/mol
LogP-1.19
Rot. Bonds8

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

lithium (8S)-7-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylate (PubChem CID 70686892) has the molecular formula C19H25LiNO5PS2 and a molecular weight of 449.46 g/mol. Its IUPAC name is lithium (8S)-7-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylate.

Molecular Properties

Compound Namelithium (8S)-7-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylate
PubChem CID70686892
Molecular FormulaC19H25LiNO5PS2
Molecular Weight449.46 g/mol
Exact Mass449.11
IUPAC Namelithium (8S)-7-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylate
SMILESO=C([O-])[C@@H]1CC2(CN1C(=O)CP(=O)(O)CCCCc1ccccc1)SCCS2.[Li+]
InChIInChI=1S/C19H26NO5PS2.Li/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);/q;+1/p-1/t16-;/m0./s1
InChIKeyDFXNPQVIKXXANO-NTISSMGPSA-M
XLogP-1.19
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.46
LogP ≤ 5-1.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(8S)-7-[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid
CID 14630765
(2S,5S)-1-((S)-3-mercapto-2-methylpropanoyl)-5-(phenethylthio)pyrrolidine-2-carboxylic acid
CID 44586760
(2S,5S)-1-((S)-3-mercapto-2-methylpropanoyl)-5-(3-phenylpropylthio)pyrrolidine-2-carboxylic acid
CID 44586761
1-{2-[Hydroxy-(4-phenyl-butyl)-phosphinoyl]-acetyl}-pyrrolidine-2-carboxylic acid
CID 12962091
7-[2-[Hydroxy(4-phenylbutyl)phosphoryl]acetyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid
CID 13136851
(S)-7-[[Hydroxy(4-phenylbutyl)phosphinyl)acetyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid
CID 13136852
(2S,4S)-1-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]-4-methylsulfanylpyrrolidine-2-carboxylic acid
CID 14103088
(2S,4R)-1-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]-4-methylsulfanylpyrrolidine-2-carboxylic acid
CID 14103089
(2S,4R)-1-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]-4-phenylsulfanylpyrrolidine-2-carboxylic acid
CID 14103091
(2S)-1-[(2S)-3-[hydroxy(4-phenylbutyl)phosphoryl]-2-methylpropanoyl]pyrrolidine-2-carboxylic acid
CID 44307121
lithium (2S,4S)-1-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]-4-phenylsulfanylpyrrolidine-2-carboxylate
CID 44387247
(2S,4S)-1-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]-4-phenylsulfanylpyrrolidine-2-carboxylic acid
CID 14103092

Frequently Asked Questions

What is the IUPAC name of lithium (8S)-7-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylate?
The IUPAC name of lithium (8S)-7-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylate (CID 70686892) is lithium (8S)-7-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylate.
What is the SMILES notation for lithium (8S)-7-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylate?
The canonical SMILES for lithium (8S)-7-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylate is O=C([O-])[C@@H]1CC2(CN1C(=O)CP(=O)(O)CCCCc1ccccc1)SCCS2.[Li+].
What is the InChIKey of lithium (8S)-7-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylate?
The InChIKey is DFXNPQVIKXXANO-NTISSMGPSA-M. The full InChI is InChI=1S/C19H26NO5PS2.Li/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);/q;+1/p-1/t16-;/m0./s1.
What are the key properties of lithium (8S)-7-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylate?
lithium (8S)-7-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylate has a molecular weight of 449.46 g/mol, XLogP of -1.19, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for lithium (8S)-7-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylate is sourced from PubChem (CID 70686892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).