(8S)-7-[(2S)-2-[(4-ethoxy-4-oxo-3-phenylbutyl)amino]propanoyl]-2-thia-7-azaspiro[4.4]nonane-8-carboxylic acid

C23H32N2O5S — CID 70551868

IUPAC(8S)-7-[(2S)-2-[(4-ethoxy-4-oxo-3-phenylbutyl)amino]propanoyl]-2-thia-7-azaspiro[4.4]nonane-8-carboxylic acid
SMILESCCOC(=O)C(CCN[C@@H](C)C(=O)N1CC2(CCSC2)C[C@H]1C(=O)O)c1ccccc1
InChIInChI=1S/C23H32N2O5S/c1-3-30-22(29)18(17-7-5-4-6-8-17)9-11-24-16(2)20(26)25-14-23(10-12-31-15-23)13-19(25)21(27)28/h4-8,16,18-19,24H,3,9-15H2,1-2H3,(H,27,28)/t16-,18?,19-,23?/m0/s1
InChIKeyPIKJSPGBFDWVDR-FHNOQDHRSA-N
MW448.59 g/mol
LogP2.51
Rot. Bonds9

About (8S)-7-[(2S)-2-[(4-ethoxy-4-oxo-3-phenylbutyl)amino]propanoyl]-2-thia-7-azaspiro[4.4]nonane-8-carboxylic acid

(8S)-7-[(2S)-2-[(4-ethoxy-4-oxo-3-phenylbutyl)amino]propanoyl]-2-thia-7-azaspiro[4.4]nonane-8-carboxylic acid (PubChem CID 70551868) has the molecular formula C23H32N2O5S and a molecular weight of 448.59 g/mol. Its IUPAC name is (8S)-7-[(2S)-2-[(4-ethoxy-4-oxo-3-phenylbutyl)amino]propanoyl]-2-thia-7-azaspiro[4.4]nonane-8-carboxylic acid.

Molecular Properties

Compound Name(8S)-7-[(2S)-2-[(4-ethoxy-4-oxo-3-phenylbutyl)amino]propanoyl]-2-thia-7-azaspiro[4.4]nonane-8-carboxylic acid
PubChem CID70551868
Molecular FormulaC23H32N2O5S
Molecular Weight448.59 g/mol
Exact Mass448.20
IUPAC Name(8S)-7-[(2S)-2-[(4-ethoxy-4-oxo-3-phenylbutyl)amino]propanoyl]-2-thia-7-azaspiro[4.4]nonane-8-carboxylic acid
SMILESCCOC(=O)C(CCN[C@@H](C)C(=O)N1CC2(CCSC2)C[C@H]1C(=O)O)c1ccccc1
InChIInChI=1S/C23H32N2O5S/c1-3-30-22(29)18(17-7-5-4-6-8-17)9-11-24-16(2)20(26)25-14-23(10-12-31-15-23)13-19(25)21(27)28/h4-8,16,18-19,24H,3,9-15H2,1-2H3,(H,27,28)/t16-,18?,19-,23?/m0/s1
InChIKeyPIKJSPGBFDWVDR-FHNOQDHRSA-N
XLogP2.51
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.59
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(2S)-2-[(4-ethoxy-4-oxo-3-phenylbutyl)amino]propanoyl]-7-thia-2-azaspiro[4.4]nonane-1-carboxylic acid
CID 70553911
(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
(2S)-1-[(2S)-2-[[(3S)-4-ethoxy-4-oxo-3-phenylbutyl]amino]propanoyl]-4-phenylpyrrolidine-2-carboxylic acid
CID 70555482
2-[(4-ethoxy-4-oxo-3-phenylbutyl)amino]propanoic acid
CID 19986319
(8S)-7-[2-[(1-carboxy-3-phenylpropyl)amino]acetyl]-2-thia-7-azaspiro[4.4]nonane-8-carboxylic acid
CID 18655002
octadecyl (2S,3aS,6aS)-1-[(2S)-2-[(4-ethoxy-4-oxo-3-phenylbutyl)amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylate
CID 18652917
5-(2-amino-2-phenylacetyl)-5-azaspiro[2.4]heptane-6-carboxylic acid
CID 123537265
(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-[(2S)-2-[(4-cyclohexyl-1-ethoxy-1-oxobutan-2-yl)amino]propanoyl]-2-azaspiro[4.4]nonane-3-carboxylic acid
CID 67885206
2-[(2S)-2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-8-oxa-2-azaspiro[4.5]decane-3-carboxylic acid
CID 67852369
7-[(2S)-2-[(3-carboxy-3-phenylpropyl)amino]propanoyl]-1,3,4,4a,5,6,8,8a-octahydropyrano[3,4-c]pyridine-6-carboxylic acid
CID 70553619

Frequently Asked Questions

What is the IUPAC name of (8S)-7-[(2S)-2-[(4-ethoxy-4-oxo-3-phenylbutyl)amino]propanoyl]-2-thia-7-azaspiro[4.4]nonane-8-carboxylic acid?
The IUPAC name of (8S)-7-[(2S)-2-[(4-ethoxy-4-oxo-3-phenylbutyl)amino]propanoyl]-2-thia-7-azaspiro[4.4]nonane-8-carboxylic acid (CID 70551868) is (8S)-7-[(2S)-2-[(4-ethoxy-4-oxo-3-phenylbutyl)amino]propanoyl]-2-thia-7-azaspiro[4.4]nonane-8-carboxylic acid.
What is the SMILES notation for (8S)-7-[(2S)-2-[(4-ethoxy-4-oxo-3-phenylbutyl)amino]propanoyl]-2-thia-7-azaspiro[4.4]nonane-8-carboxylic acid?
The canonical SMILES for (8S)-7-[(2S)-2-[(4-ethoxy-4-oxo-3-phenylbutyl)amino]propanoyl]-2-thia-7-azaspiro[4.4]nonane-8-carboxylic acid is CCOC(=O)C(CCN[C@@H](C)C(=O)N1CC2(CCSC2)C[C@H]1C(=O)O)c1ccccc1.
What is the InChIKey of (8S)-7-[(2S)-2-[(4-ethoxy-4-oxo-3-phenylbutyl)amino]propanoyl]-2-thia-7-azaspiro[4.4]nonane-8-carboxylic acid?
The InChIKey is PIKJSPGBFDWVDR-FHNOQDHRSA-N. The full InChI is InChI=1S/C23H32N2O5S/c1-3-30-22(29)18(17-7-5-4-6-8-17)9-11-24-16(2)20(26)25-14-23(10-12-31-15-23)13-19(25)21(27)28/h4-8,16,18-19,24H,3,9-15H2,1-2H3,(H,27,28)/t16-,18?,19-,23?/m0/s1.
What are the key properties of (8S)-7-[(2S)-2-[(4-ethoxy-4-oxo-3-phenylbutyl)amino]propanoyl]-2-thia-7-azaspiro[4.4]nonane-8-carboxylic acid?
(8S)-7-[(2S)-2-[(4-ethoxy-4-oxo-3-phenylbutyl)amino]propanoyl]-2-thia-7-azaspiro[4.4]nonane-8-carboxylic acid has a molecular weight of 448.59 g/mol, XLogP of 2.51, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-7-[(2S)-2-[(4-ethoxy-4-oxo-3-phenylbutyl)amino]propanoyl]-2-thia-7-azaspiro[4.4]nonane-8-carboxylic acid is sourced from PubChem (CID 70551868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).