(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

C24H34N2O5S — CID 67852560

IUPAC(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
SMILESCCOC(=O)C(CCc1ccccc1)N[C@@H](C)C(=O)N1CC2CSCCC2C[C@H]1C(=O)O
InChIInChI=1S/C24H34N2O5S/c1-3-31-24(30)20(10-9-17-7-5-4-6-8-17)25-16(2)22(27)26-14-19-15-32-12-11-18(19)13-21(26)23(28)29/h4-8,16,18-21,25H,3,9-15H2,1-2H3,(H,28,29)/t16-,18?,19?,20?,21-/m0/s1
InChIKeyMENCUSKSFUUVBX-WJGSZSDCSA-N
MW462.61 g/mol
LogP2.58
Rot. Bonds9

About (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

(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 (PubChem CID 67852560) has the molecular formula C24H34N2O5S and a molecular weight of 462.61 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID67852560
Molecular FormulaC24H34N2O5S
Molecular Weight462.61 g/mol
Exact Mass462.22
IUPAC Name(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
SMILESCCOC(=O)C(CCc1ccccc1)N[C@@H](C)C(=O)N1CC2CSCCC2C[C@H]1C(=O)O
InChIInChI=1S/C24H34N2O5S/c1-3-31-24(30)20(10-9-17-7-5-4-6-8-17)25-16(2)22(27)26-14-19-15-32-12-11-18(19)13-21(26)23(28)29/h4-8,16,18-21,25H,3,9-15H2,1-2H3,(H,28,29)/t16-,18?,19?,20?,21-/m0/s1
InChIKeyMENCUSKSFUUVBX-WJGSZSDCSA-N
XLogP2.58
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 ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(3S,4aS,8aS)-2-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid
CID 67826146
(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
7-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-2,3,4,4a,5,6,8,8a-octahydropyrano[2,3-c]pyridine-6-carboxylic acid
CID 67852426
1-[(2S)-2-[[(2R)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 171156710
(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
5-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-3,3a,4,6,7,7a-hexahydro-1H-thieno[3,4-c]pyridine-4-carboxylic acid
CID 70451540
(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
(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,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
(3R)-2-[(2S)-2-[[(2R)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 51387704
(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
(Z)-but-2-enedioic acid;bis((2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid)
CID 66649424

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCOC(=O)C(CCc1ccccc1)N[C@@H](C)C(=O)N1CC2CSCCC2C[C@H]1C(=O)O.
What is the InChIKey of (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?
The InChIKey is MENCUSKSFUUVBX-WJGSZSDCSA-N. The full InChI is InChI=1S/C24H34N2O5S/c1-3-31-24(30)20(10-9-17-7-5-4-6-8-17)25-16(2)22(27)26-14-19-15-32-12-11-18(19)13-21(26)23(28)29/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 (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?
(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 has a molecular weight of 462.61 g/mol, XLogP of 2.58, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 67852560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).