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

C23H32N2O5S — CID 70451540

IUPAC5-[(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
SMILESCCOC(=O)C(CCc1ccccc1)N[C@@H](C)C(=O)N1CCC2CSCC2C1C(=O)O
InChIInChI=1S/C23H32N2O5S/c1-3-30-23(29)19(10-9-16-7-5-4-6-8-16)24-15(2)21(26)25-12-11-17-13-31-14-18(17)20(25)22(27)28/h4-8,15,17-20,24H,3,9-14H2,1-2H3,(H,27,28)/t15-,17?,18?,19?,20?/m0/s1
InChIKeyGMPSZBNDJUEVMO-KEDVPNTESA-N
MW448.59 g/mol
LogP2.19
Rot. Bonds9

About 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

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 (PubChem CID 70451540) has the molecular formula C23H32N2O5S and a molecular weight of 448.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[(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
PubChem CID70451540
Molecular FormulaC23H32N2O5S
Molecular Weight448.59 g/mol
Exact Mass448.20
IUPAC Name5-[(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
SMILESCCOC(=O)C(CCc1ccccc1)N[C@@H](C)C(=O)N1CCC2CSCC2C1C(=O)O
InChIInChI=1S/C23H32N2O5S/c1-3-30-23(29)19(10-9-16-7-5-4-6-8-16)24-15(2)21(26)25-12-11-17-13-31-14-18(17)20(25)22(27)28/h4-8,15,17-20,24H,3,9-14H2,1-2H3,(H,27,28)/t15-,17?,18?,19?,20?/m0/s1
InChIKeyGMPSZBNDJUEVMO-KEDVPNTESA-N
XLogP2.19
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 ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

ethyl (2S)-2-[[(2S)-1-(3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl)-1-oxopropan-2-yl]amino]-4-phenylbutanoate
CID 90766489
(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
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
ethyl 2-[[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoate
CID 173256308
ethyl 2-[[1-[(2R)-2-hydroxypyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoate;formaldehyde
CID 158231708
(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
(Z)-but-2-enedioic acid;(2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 5388961
(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
ethyl 2-[[(2S)-1-oxo-1-(3-phenylmethoxycarbonyloxythiomorpholin-4-yl)propan-2-yl]amino]-4-phenylbutanoate
CID 70458674
(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
(6S)-5-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-1,5-oxazecane-6-carboxylic acid
CID 67852387

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)C(CCc1ccccc1)N[C@@H](C)C(=O)N1CCC2CSCC2C1C(=O)O.
What is the InChIKey of 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?
The InChIKey is GMPSZBNDJUEVMO-KEDVPNTESA-N. The full InChI is InChI=1S/C23H32N2O5S/c1-3-30-23(29)19(10-9-16-7-5-4-6-8-16)24-15(2)21(26)25-12-11-17-13-31-14-18(17)20(25)22(27)28/h4-8,15,17-20,24H,3,9-14H2,1-2H3,(H,27,28)/t15-,17?,18?,19?,20?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 448.59 g/mol, XLogP of 2.19, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 70451540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).