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

C22H30N2O6 — CID 70553619

IUPAC7-[(2S)-2-[(3-carboxy-3-phenylpropyl)amino]propanoyl]-1,3,4,4a,5,6,8,8a-octahydropyrano[3,4-c]pyridine-6-carboxylic acid
SMILESC[C@H](NCCC(C(=O)O)c1ccccc1)C(=O)N1CC2COCCC2CC1C(=O)O
InChIInChI=1S/C22H30N2O6/c1-14(23-9-7-18(21(26)27)15-5-3-2-4-6-15)20(25)24-12-17-13-30-10-8-16(17)11-19(24)22(28)29/h2-6,14,16-19,23H,7-13H2,1H3,(H,26,27)(H,28,29)/t14-,16?,17?,18?,19?/m0/s1
InChIKeyVIIPFXFXNPXWNT-DHBQWTBNSA-N
MW418.49 g/mol
LogP1.56
Rot. Bonds8

About 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

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 (PubChem CID 70553619) has the molecular formula C22H30N2O6 and a molecular weight of 418.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-[(2S)-2-[(3-carboxy-3-phenylpropyl)amino]propanoyl]-1,3,4,4a,5,6,8,8a-octahydropyrano[3,4-c]pyridine-6-carboxylic acid
PubChem CID70553619
Molecular FormulaC22H30N2O6
Molecular Weight418.49 g/mol
Exact Mass418.21
IUPAC Name7-[(2S)-2-[(3-carboxy-3-phenylpropyl)amino]propanoyl]-1,3,4,4a,5,6,8,8a-octahydropyrano[3,4-c]pyridine-6-carboxylic acid
SMILESC[C@H](NCCC(C(=O)O)c1ccccc1)C(=O)N1CC2COCCC2CC1C(=O)O
InChIInChI=1S/C22H30N2O6/c1-14(23-9-7-18(21(26)27)15-5-3-2-4-6-15)20(25)24-12-17-13-30-10-8-16(17)11-19(24)22(28)29/h2-6,14,16-19,23H,7-13H2,1H3,(H,26,27)(H,28,29)/t14-,16?,17?,18?,19?/m0/s1
InChIKeyVIIPFXFXNPXWNT-DHBQWTBNSA-N
XLogP1.56
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

(2S)-1-[(2S)-2-[[(3S)-4-ethoxy-4-oxo-3-phenylbutyl]amino]propanoyl]-4-phenylpyrrolidine-2-carboxylic acid
CID 70555482
4-[[(1S)-1-carboxyethyl]amino]-2-phenylbutanoic acid
CID 67799293
(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
(8S)-7-[(2S)-2-[(4-ethoxy-4-oxo-3-phenylbutyl)amino]propanoyl]-2-thia-7-azaspiro[4.4]nonane-8-carboxylic acid
CID 70551868
(2S)-1-[2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-2,3,4,4a,5,6,8,8a-octahydropyrano[3,4-b]pyridine-2-carboxylic acid
CID 18654873
(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
(2S)-1-[(2S)-2-[(3-benzamido-2-oxo-4-phenylbutyl)amino]propanoyl]-4-cyclohexylpyrrolidine-2-carboxylic acid
CID 70414982
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
2-[(4-ethoxy-4-oxo-3-phenylbutyl)amino]propanoic acid
CID 19986319
3-[3-(methylcarbamoyl)morpholin-4-yl]-2-phenylpropanoic acid
CID 83101373
2-[(2S)-2-[(4-ethoxy-4-oxo-3-phenylbutyl)amino]propanoyl]-7-thia-2-azaspiro[4.4]nonane-1-carboxylic acid
CID 70553911
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H](NCCC(C(=O)O)c1ccccc1)C(=O)N1CC2COCCC2CC1C(=O)O.
What is the InChIKey of 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?
The InChIKey is VIIPFXFXNPXWNT-DHBQWTBNSA-N. The full InChI is InChI=1S/C22H30N2O6/c1-14(23-9-7-18(21(26)27)15-5-3-2-4-6-15)20(25)24-12-17-13-30-10-8-16(17)11-19(24)22(28)29/h2-6,14,16-19,23H,7-13H2,1H3,(H,26,27)(H,28,29)/t14-,16?,17?,18?,19?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 418.49 g/mol, XLogP of 1.56, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 70553619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).