5-[[(1S,2R,4R,6R)-2,6-dihydroxy-2-methyl-4-phenylcyclononyl]methylamino]-5-oxopentanoic acid

C22H33NO5 — CID 110147495

IUPAC5-[[(1S,2R,4R,6R)-2,6-dihydroxy-2-methyl-4-phenylcyclononyl]methylamino]-5-oxopentanoic acid
SMILESC[C@@]1(O)C[C@H](c2ccccc2)C[C@H](O)CCC[C@H]1CNC(=O)CCCC(=O)O
InChIInChI=1S/C22H33NO5/c1-22(28)14-17(16-7-3-2-4-8-16)13-19(24)10-5-9-18(22)15-23-20(25)11-6-12-21(26)27/h2-4,7-8,17-19,24,28H,5-6,9-15H2,1H3,(H,23,25)(H,26,27)/t17-,18+,19-,22-/m1/s1
InChIKeyZOCKQGOVBLBERC-VQQMMKBISA-N
MW391.51 g/mol
LogP2.83
Rot. Bonds7

About 5-[[(1S,2R,4R,6R)-2,6-dihydroxy-2-methyl-4-phenylcyclononyl]methylamino]-5-oxopentanoic acid

5-[[(1S,2R,4R,6R)-2,6-dihydroxy-2-methyl-4-phenylcyclononyl]methylamino]-5-oxopentanoic acid (PubChem CID 110147495) has the molecular formula C22H33NO5 and a molecular weight of 391.51 g/mol. Its IUPAC name is 5-[[(1S,2R,4R,6R)-2,6-dihydroxy-2-methyl-4-phenylcyclononyl]methylamino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[[(1S,2R,4R,6R)-2,6-dihydroxy-2-methyl-4-phenylcyclononyl]methylamino]-5-oxopentanoic acid
PubChem CID110147495
Molecular FormulaC22H33NO5
Molecular Weight391.51 g/mol
Exact Mass391.24
IUPAC Name5-[[(1S,2R,4R,6R)-2,6-dihydroxy-2-methyl-4-phenylcyclononyl]methylamino]-5-oxopentanoic acid
SMILESC[C@@]1(O)C[C@H](c2ccccc2)C[C@H](O)CCC[C@H]1CNC(=O)CCCC(=O)O
InChIInChI=1S/C22H33NO5/c1-22(28)14-17(16-7-3-2-4-8-16)13-19(24)10-5-9-18(22)15-23-20(25)11-6-12-21(26)27/h2-4,7-8,17-19,24,28H,5-6,9-15H2,1H3,(H,23,25)(H,26,27)/t17-,18+,19-,22-/m1/s1
InChIKeyZOCKQGOVBLBERC-VQQMMKBISA-N
XLogP2.83
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.51
LogP ≤ 52.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[[(1S,2R,4R,6R)-2,6-dihydroxy-2-methyl-4-phenylcyclononyl]methylamino]-5-oxopentanoic acid?
The IUPAC name of 5-[[(1S,2R,4R,6R)-2,6-dihydroxy-2-methyl-4-phenylcyclononyl]methylamino]-5-oxopentanoic acid (CID 110147495) is 5-[[(1S,2R,4R,6R)-2,6-dihydroxy-2-methyl-4-phenylcyclononyl]methylamino]-5-oxopentanoic acid.
What is the SMILES notation for 5-[[(1S,2R,4R,6R)-2,6-dihydroxy-2-methyl-4-phenylcyclononyl]methylamino]-5-oxopentanoic acid?
The canonical SMILES for 5-[[(1S,2R,4R,6R)-2,6-dihydroxy-2-methyl-4-phenylcyclononyl]methylamino]-5-oxopentanoic acid is C[C@@]1(O)C[C@H](c2ccccc2)C[C@H](O)CCC[C@H]1CNC(=O)CCCC(=O)O.
What is the InChIKey of 5-[[(1S,2R,4R,6R)-2,6-dihydroxy-2-methyl-4-phenylcyclononyl]methylamino]-5-oxopentanoic acid?
The InChIKey is ZOCKQGOVBLBERC-VQQMMKBISA-N. The full InChI is InChI=1S/C22H33NO5/c1-22(28)14-17(16-7-3-2-4-8-16)13-19(24)10-5-9-18(22)15-23-20(25)11-6-12-21(26)27/h2-4,7-8,17-19,24,28H,5-6,9-15H2,1H3,(H,23,25)(H,26,27)/t17-,18+,19-,22-/m1/s1.
What are the key properties of 5-[[(1S,2R,4R,6R)-2,6-dihydroxy-2-methyl-4-phenylcyclononyl]methylamino]-5-oxopentanoic acid?
5-[[(1S,2R,4R,6R)-2,6-dihydroxy-2-methyl-4-phenylcyclononyl]methylamino]-5-oxopentanoic acid has a molecular weight of 391.51 g/mol, XLogP of 2.83, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1S,2R,4R,6R)-2,6-dihydroxy-2-methyl-4-phenylcyclononyl]methylamino]-5-oxopentanoic acid is sourced from PubChem (CID 110147495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).