(8S)-7-[2-[(1-carboxy-3-phenylpropyl)amino]acetyl]-2-thia-7-azaspiro[4.4]nonane-8-carboxylic acid

C20H26N2O5S — CID 18655002

IUPAC(8S)-7-[2-[(1-carboxy-3-phenylpropyl)amino]acetyl]-2-thia-7-azaspiro[4.4]nonane-8-carboxylic acid
SMILESO=C(O)C(CCc1ccccc1)NCC(=O)N1CC2(CCSC2)C[C@H]1C(=O)O
InChIInChI=1S/C20H26N2O5S/c23-17(22-12-20(8-9-28-13-20)10-16(22)19(26)27)11-21-15(18(24)25)7-6-14-4-2-1-3-5-14/h1-5,15-16,21H,6-13H2,(H,24,25)(H,26,27)/t15?,16-,20?/m0/s1
InChIKeyZRGMGYSXLKBIOF-NGEICVOHSA-N
MW406.50 g/mol
LogP1.47
Rot. Bonds8

About (8S)-7-[2-[(1-carboxy-3-phenylpropyl)amino]acetyl]-2-thia-7-azaspiro[4.4]nonane-8-carboxylic acid

(8S)-7-[2-[(1-carboxy-3-phenylpropyl)amino]acetyl]-2-thia-7-azaspiro[4.4]nonane-8-carboxylic acid (PubChem CID 18655002) has the molecular formula C20H26N2O5S and a molecular weight of 406.50 g/mol. Its IUPAC name is (8S)-7-[2-[(1-carboxy-3-phenylpropyl)amino]acetyl]-2-thia-7-azaspiro[4.4]nonane-8-carboxylic acid.

Molecular Properties

Compound Name(8S)-7-[2-[(1-carboxy-3-phenylpropyl)amino]acetyl]-2-thia-7-azaspiro[4.4]nonane-8-carboxylic acid
PubChem CID18655002
Molecular FormulaC20H26N2O5S
Molecular Weight406.50 g/mol
Exact Mass406.16
IUPAC Name(8S)-7-[2-[(1-carboxy-3-phenylpropyl)amino]acetyl]-2-thia-7-azaspiro[4.4]nonane-8-carboxylic acid
SMILESO=C(O)C(CCc1ccccc1)NCC(=O)N1CC2(CCSC2)C[C@H]1C(=O)O
InChIInChI=1S/C20H26N2O5S/c23-17(22-12-20(8-9-28-13-20)10-16(22)19(26)27)11-21-15(18(24)25)7-6-14-4-2-1-3-5-14/h1-5,15-16,21H,6-13H2,(H,24,25)(H,26,27)/t15?,16-,20?/m0/s1
InChIKeyZRGMGYSXLKBIOF-NGEICVOHSA-N
XLogP1.47
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.50
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (8S)-7-[2-[(1-carboxy-3-phenylpropyl)amino]acetyl]-2-thia-7-azaspiro[4.4]nonane-8-carboxylic acid 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)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-2-thia-7-azaspiro[4.4]nonane-8-carboxylic acid
CID 67852639
(3S)-2-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-7-thia-2-azaspiro[4.5]decane-3-carboxylic acid
CID 67852463
2-[(2S)-2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-8-oxa-2-azaspiro[4.5]decane-3-carboxylic acid
CID 67852369
(8S)-7-[(2S)-2-[(4-ethoxy-4-oxo-3-phenylbutyl)amino]propanoyl]-2-thia-7-azaspiro[4.4]nonane-8-carboxylic acid
CID 70551868
3-[2-[(1-carboxy-3-phenylpropyl)amino]acetyl]-2-(2-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 70550767
(2R,4R)-3-[2-[[(1S)-1-carboxy-3-phenylpropyl]amino]acetyl]-2-(2-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 70550769
(2S)-1-[2-[[(2R)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]acetyl]pyrrolidine-2-carboxylic acid
CID 58153722
(2S)-4-phenyl-2-(2-phenylethylamino)butanoic acid
CID 141046981
(3S)-8-(cyclopropanecarbonyl)-2-(3-phenylpropanoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95870833
(9S)-8-[2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-8-azaspiro[4.5]decane-9-carboxylic acid
CID 18655018
2-acetyl-8-(2-phenylethyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 70719914
(2S,3aS,7aS)-3a,7a-diamino-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-2,3,4,5,6,7-hexahydroindole-2-carboxylic acid
CID 59597485

Frequently Asked Questions

What is the IUPAC name of (8S)-7-[2-[(1-carboxy-3-phenylpropyl)amino]acetyl]-2-thia-7-azaspiro[4.4]nonane-8-carboxylic acid?
The IUPAC name of (8S)-7-[2-[(1-carboxy-3-phenylpropyl)amino]acetyl]-2-thia-7-azaspiro[4.4]nonane-8-carboxylic acid (CID 18655002) is (8S)-7-[2-[(1-carboxy-3-phenylpropyl)amino]acetyl]-2-thia-7-azaspiro[4.4]nonane-8-carboxylic acid.
What is the SMILES notation for (8S)-7-[2-[(1-carboxy-3-phenylpropyl)amino]acetyl]-2-thia-7-azaspiro[4.4]nonane-8-carboxylic acid?
The canonical SMILES for (8S)-7-[2-[(1-carboxy-3-phenylpropyl)amino]acetyl]-2-thia-7-azaspiro[4.4]nonane-8-carboxylic acid is O=C(O)C(CCc1ccccc1)NCC(=O)N1CC2(CCSC2)C[C@H]1C(=O)O.
What is the InChIKey of (8S)-7-[2-[(1-carboxy-3-phenylpropyl)amino]acetyl]-2-thia-7-azaspiro[4.4]nonane-8-carboxylic acid?
The InChIKey is ZRGMGYSXLKBIOF-NGEICVOHSA-N. The full InChI is InChI=1S/C20H26N2O5S/c23-17(22-12-20(8-9-28-13-20)10-16(22)19(26)27)11-21-15(18(24)25)7-6-14-4-2-1-3-5-14/h1-5,15-16,21H,6-13H2,(H,24,25)(H,26,27)/t15?,16-,20?/m0/s1.
What are the key properties of (8S)-7-[2-[(1-carboxy-3-phenylpropyl)amino]acetyl]-2-thia-7-azaspiro[4.4]nonane-8-carboxylic acid?
(8S)-7-[2-[(1-carboxy-3-phenylpropyl)amino]acetyl]-2-thia-7-azaspiro[4.4]nonane-8-carboxylic acid has a molecular weight of 406.50 g/mol, XLogP of 1.47, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-7-[2-[(1-carboxy-3-phenylpropyl)amino]acetyl]-2-thia-7-azaspiro[4.4]nonane-8-carboxylic acid is sourced from PubChem (CID 18655002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).