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

C24H34N2O6 — CID 67852426

IUPAC7-[(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
SMILESCCOC(=O)C(CCc1ccccc1)N[C@@H](C)C(=O)N1CC2OCCCC2CC1C(=O)O
InChIInChI=1S/C24H34N2O6/c1-3-31-24(30)19(12-11-17-8-5-4-6-9-17)25-16(2)22(27)26-15-21-18(10-7-13-32-21)14-20(26)23(28)29/h4-6,8-9,16,18-21,25H,3,7,10-15H2,1-2H3,(H,28,29)/t16-,18?,19?,20?,21?/m0/s1
InChIKeyXMYUOPFQJUZHRD-DPYIETLKSA-N
MW446.54 g/mol
LogP2.01
Rot. Bonds9

About 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

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 (PubChem CID 67852426) has the molecular formula C24H34N2O6 and a molecular weight of 446.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-[(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
PubChem CID67852426
Molecular FormulaC24H34N2O6
Molecular Weight446.54 g/mol
Exact Mass446.24
IUPAC Name7-[(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
SMILESCCOC(=O)C(CCc1ccccc1)N[C@@H](C)C(=O)N1CC2OCCCC2CC1C(=O)O
InChIInChI=1S/C24H34N2O6/c1-3-31-24(30)19(12-11-17-8-5-4-6-9-17)25-16(2)22(27)26-15-21-18(10-7-13-32-21)14-20(26)23(28)29/h4-6,8-9,16,18-21,25H,3,7,10-15H2,1-2H3,(H,28,29)/t16-,18?,19?,20?,21?/m0/s1
InChIKeyXMYUOPFQJUZHRD-DPYIETLKSA-N
XLogP2.01
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.54
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 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

(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
(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
(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
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
(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
(6S)-5-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-1,5-oxazecane-6-carboxylic acid
CID 67852387
(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
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
(2S,3aR,7aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;(3S)-2-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 69244312

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)C(CCc1ccccc1)N[C@@H](C)C(=O)N1CC2OCCCC2CC1C(=O)O.
What is the InChIKey of 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?
The InChIKey is XMYUOPFQJUZHRD-DPYIETLKSA-N. The full InChI is InChI=1S/C24H34N2O6/c1-3-31-24(30)19(12-11-17-8-5-4-6-9-17)25-16(2)22(27)26-15-21-18(10-7-13-32-21)14-20(26)23(28)29/h4-6,8-9,16,18-21,25H,3,7,10-15H2,1-2H3,(H,28,29)/t16-,18?,19?,20?,21?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 446.54 g/mol, XLogP of 2.01, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 67852426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).