trans-(1S,3S)-3-[[2-methyl-6-[3-methyl-4-[[(2-oxo-2-propan-2-yloxyethyl)amino]methyl]-1,2-oxazol-5-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid

C23H31N3O6 — CID 155153718

About trans-(1S,3S)-3-[[2-methyl-6-[3-methyl-4-[[(2-oxo-2-propan-2-yloxyethyl)amino]methyl]-1,2-oxazol-5-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid

trans-(1S,3S)-3-[[2-methyl-6-[3-methyl-4-[[(2-oxo-2-propan-2-yloxyethyl)amino]methyl]-1,2-oxazol-5-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid (PubChem CID 155153718) has the molecular formula C23H31N3O6 and a molecular weight of 445.52 g/mol. Its IUPAC name is trans-(1S,3S)-3-[[2-methyl-6-[3-methyl-4-[[(2-oxo-2-propan-2-yloxyethyl)amino]methyl]-1,2-oxazol-5-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: trans-(1S,3S)-3-[[2-methyl-6-[3-methyl-4-[[(2-oxo-2-propan-2-yloxyethyl)amino]methyl]-1,2-oxazol-5-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
• PubChem CID: 155153718
• Molecular Formula: C23H31N3O6
• Molecular Weight: 445.52 g/mol
• Exact Mass: 445.22
• IUPAC Name: trans-(1S,3S)-3-[[2-methyl-6-[3-methyl-4-[[(2-oxo-2-propan-2-yloxyethyl)amino]methyl]-1,2-oxazol-5-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
• SMILES: Cc1nc(-c2onc(C)c2CNCC(=O)OC(C)C)ccc1O[C@H]1CCC[C@H](C(=O)O)C1
• InChI: InChI=1S/C23H31N3O6/c1-13(2)30-21(27)12-24-11-18-14(3)26-32-22(18)19-8-9-20(15(4)25-19)31-17-7-5-6-16(10-17)23(28)29/h8-9,13,16-17,24H,5-7,10-12H2,1-4H3,(H,28,29)/t16-,17-/m0/s1
• InChIKey: LUGHXIBFINYXLM-IRXDYDNUSA-N
• XLogP: 3.42
• TPSA: 123.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.52
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-[[2-methyl-6-[3-methyl-4-[[(2-oxo-2-propan-2-yloxyethyl)amino]methyl]-1,2-oxazol-5-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?

The IUPAC name of trans-(1S,3S)-3-[[2-methyl-6-[3-methyl-4-[[(2-oxo-2-propan-2-yloxyethyl)amino]methyl]-1,2-oxazol-5-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid (CID 155153718) is trans-(1S,3S)-3-[[2-methyl-6-[3-methyl-4-[[(2-oxo-2-propan-2-yloxyethyl)amino]methyl]-1,2-oxazol-5-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid.

What is the SMILES notation for trans-(1S,3S)-3-[[2-methyl-6-[3-methyl-4-[[(2-oxo-2-propan-2-yloxyethyl)amino]methyl]-1,2-oxazol-5-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?

The canonical SMILES for trans-(1S,3S)-3-[[2-methyl-6-[3-methyl-4-[[(2-oxo-2-propan-2-yloxyethyl)amino]methyl]-1,2-oxazol-5-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid is Cc1nc(-c2onc(C)c2CNCC(=O)OC(C)C)ccc1O[C@H]1CCC[C@H](C(=O)O)C1.

What is the InChIKey of trans-(1S,3S)-3-[[2-methyl-6-[3-methyl-4-[[(2-oxo-2-propan-2-yloxyethyl)amino]methyl]-1,2-oxazol-5-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?

The InChIKey is LUGHXIBFINYXLM-IRXDYDNUSA-N. The full InChI is InChI=1S/C23H31N3O6/c1-13(2)30-21(27)12-24-11-18-14(3)26-32-22(18)19-8-9-20(15(4)25-19)31-17-7-5-6-16(10-17)23(28)29/h8-9,13,16-17,24H,5-7,10-12H2,1-4H3,(H,28,29)/t16-,17-/m0/s1.

What are the key properties of trans-(1S,3S)-3-[[2-methyl-6-[3-methyl-4-[[(2-oxo-2-propan-2-yloxyethyl)amino]methyl]-1,2-oxazol-5-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?

trans-(1S,3S)-3-[[2-methyl-6-[3-methyl-4-[[(2-oxo-2-propan-2-yloxyethyl)amino]methyl]-1,2-oxazol-5-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid has a molecular weight of 445.52 g/mol, XLogP of 3.42, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1S,3S)-3-[[2-methyl-6-[3-methyl-4-[[(2-oxo-2-propan-2-yloxyethyl)amino]methyl]-1,2-oxazol-5-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 155153718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).