(2S)-1-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-2,3,4,4a,5,6,8,8a-octahydrothiopyrano[3,4-b]pyridine-2-carboxylic acid

C24H34N2O5S — CID 67852440

IUPAC(2S)-1-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-2,3,4,4a,5,6,8,8a-octahydrothiopyrano[3,4-b]pyridine-2-carboxylic acid
SMILESCCOC(=O)C(CCc1ccccc1)N[C@@H](C)C(=O)N1C2CSCCC2CC[C@H]1C(=O)O
InChIInChI=1S/C24H34N2O5S/c1-3-31-24(30)19(11-9-17-7-5-4-6-8-17)25-16(2)22(27)26-20(23(28)29)12-10-18-13-14-32-15-21(18)26/h4-8,16,18-21,25H,3,9-15H2,1-2H3,(H,28,29)/t16-,18?,19?,20-,21?/m0/s1
InChIKeyRMRFPJHLTBRSCV-XWAAWYQISA-N
MW462.61 g/mol
LogP2.73
Rot. Bonds9

About (2S)-1-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-2,3,4,4a,5,6,8,8a-octahydrothiopyrano[3,4-b]pyridine-2-carboxylic acid

(2S)-1-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-2,3,4,4a,5,6,8,8a-octahydrothiopyrano[3,4-b]pyridine-2-carboxylic acid (PubChem CID 67852440) has the molecular formula C24H34N2O5S and a molecular weight of 462.61 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-2,3,4,4a,5,6,8,8a-octahydrothiopyrano[3,4-b]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-2,3,4,4a,5,6,8,8a-octahydrothiopyrano[3,4-b]pyridine-2-carboxylic acid
PubChem CID67852440
Molecular FormulaC24H34N2O5S
Molecular Weight462.61 g/mol
Exact Mass462.22
IUPAC Name(2S)-1-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-2,3,4,4a,5,6,8,8a-octahydrothiopyrano[3,4-b]pyridine-2-carboxylic acid
SMILESCCOC(=O)C(CCc1ccccc1)N[C@@H](C)C(=O)N1C2CSCCC2CC[C@H]1C(=O)O
InChIInChI=1S/C24H34N2O5S/c1-3-31-24(30)19(11-9-17-7-5-4-6-8-17)25-16(2)22(27)26-20(23(28)29)12-10-18-13-14-32-15-21(18)26/h4-8,16,18-21,25H,3,9-15H2,1-2H3,(H,28,29)/t16-,18?,19?,20-,21?/m0/s1
InChIKeyRMRFPJHLTBRSCV-XWAAWYQISA-N
XLogP2.73
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.61
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-1-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-2,3,4,4a,5,6,8,8a-octahydrothiopyrano[3,4-b]pyridine-2-carboxylic acid with MolForge

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Related Compounds

(2S)-1-[(2S)-2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-3,4,4a,5,7,7a-hexahydro-2H-thieno[3,4-b]pyridine-2-carboxylic acid
CID 67852679
(6S)-7-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-1,3,4,4a,5,6,8,8a-octahydrothiopyrano[3,4-c]pyridine-6-carboxylic acid
CID 67852560
(3aS,6aS)-1-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid
CID 143503816
(2S,3aR,7aR)-1-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 67884906
(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxopentan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;(2S,3aS,6aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid
CID 67187551
(2S)-1-[(2S)-2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
CID 67789098
1-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-2-carboxylic acid
CID 67852621
(3S)-3-[2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-3,3a,4,6,7,7a-hexahydro-1H-thiopyrano[3,4-c]pyrrole-2-carboxylic acid
CID 70553788
(2S,3aR,7aR)-1-[(2R)-2-[[(2R)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-6-(methylcarbamoyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-2-carboxylic acid
CID 99906751
(2S,3aS,6aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid;2-[bis(2-hydroxyethyl)amino]ethanol
CID 24954764
benzyl (2R,3aS,7aR)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 59762643
1-[(2S)-2-[[(2R)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 171156710

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-2,3,4,4a,5,6,8,8a-octahydrothiopyrano[3,4-b]pyridine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-2,3,4,4a,5,6,8,8a-octahydrothiopyrano[3,4-b]pyridine-2-carboxylic acid (CID 67852440) is (2S)-1-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-2,3,4,4a,5,6,8,8a-octahydrothiopyrano[3,4-b]pyridine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-2,3,4,4a,5,6,8,8a-octahydrothiopyrano[3,4-b]pyridine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-2,3,4,4a,5,6,8,8a-octahydrothiopyrano[3,4-b]pyridine-2-carboxylic acid is CCOC(=O)C(CCc1ccccc1)N[C@@H](C)C(=O)N1C2CSCCC2CC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-2,3,4,4a,5,6,8,8a-octahydrothiopyrano[3,4-b]pyridine-2-carboxylic acid?
The InChIKey is RMRFPJHLTBRSCV-XWAAWYQISA-N. The full InChI is InChI=1S/C24H34N2O5S/c1-3-31-24(30)19(11-9-17-7-5-4-6-8-17)25-16(2)22(27)26-20(23(28)29)12-10-18-13-14-32-15-21(18)26/h4-8,16,18-21,25H,3,9-15H2,1-2H3,(H,28,29)/t16-,18?,19?,20-,21?/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-2,3,4,4a,5,6,8,8a-octahydrothiopyrano[3,4-b]pyridine-2-carboxylic acid?
(2S)-1-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-2,3,4,4a,5,6,8,8a-octahydrothiopyrano[3,4-b]pyridine-2-carboxylic acid has a molecular weight of 462.61 g/mol, XLogP of 2.73, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-2,3,4,4a,5,6,8,8a-octahydrothiopyrano[3,4-b]pyridine-2-carboxylic acid is sourced from PubChem (CID 67852440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).