(2S)-1-[[7-methyl-2-(2-methyl-3-phenylphenyl)-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid

C28H28N2O3 — CID 129138000

IUPAC(2S)-1-[[7-methyl-2-(2-methyl-3-phenylphenyl)-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid
SMILESCc1c(-c2ccccc2)cccc1-c1nc2cc(CN3CCCC[C@H]3C(=O)O)cc(C)c2o1
InChIInChI=1S/C28H28N2O3/c1-18-15-20(17-30-14-7-6-13-25(30)28(31)32)16-24-26(18)33-27(29-24)23-12-8-11-22(19(23)2)21-9-4-3-5-10-21/h3-5,8-12,15-16,25H,6-7,13-14,17H2,1-2H3,(H,31,32)/t25-/m0/s1
InChIKeyUWWIGOJLOPXCJZ-VWLOTQADSA-N
MW440.54 g/mol
LogP6.22
Rot. Bonds5

About (2S)-1-[[7-methyl-2-(2-methyl-3-phenylphenyl)-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid

(2S)-1-[[7-methyl-2-(2-methyl-3-phenylphenyl)-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid (PubChem CID 129138000) has the molecular formula C28H28N2O3 and a molecular weight of 440.54 g/mol. Its IUPAC name is (2S)-1-[[7-methyl-2-(2-methyl-3-phenylphenyl)-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[[7-methyl-2-(2-methyl-3-phenylphenyl)-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid
PubChem CID129138000
Molecular FormulaC28H28N2O3
Molecular Weight440.54 g/mol
Exact Mass440.21
IUPAC Name(2S)-1-[[7-methyl-2-(2-methyl-3-phenylphenyl)-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid
SMILESCc1c(-c2ccccc2)cccc1-c1nc2cc(CN3CCCC[C@H]3C(=O)O)cc(C)c2o1
InChIInChI=1S/C28H28N2O3/c1-18-15-20(17-30-14-7-6-13-25(30)28(31)32)16-24-26(18)33-27(29-24)23-12-8-11-22(19(23)2)21-9-4-3-5-10-21/h3-5,8-12,15-16,25H,6-7,13-14,17H2,1-2H3,(H,31,32)/t25-/m0/s1
InChIKeyUWWIGOJLOPXCJZ-VWLOTQADSA-N
XLogP6.22
TPSA66.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.54
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[7-methyl-2-(2-methyl-3-phenylphenyl)-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[[7-methyl-2-(2-methyl-3-phenylphenyl)-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid (CID 129138000) is (2S)-1-[[7-methyl-2-(2-methyl-3-phenylphenyl)-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[[7-methyl-2-(2-methyl-3-phenylphenyl)-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[[7-methyl-2-(2-methyl-3-phenylphenyl)-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid is Cc1c(-c2ccccc2)cccc1-c1nc2cc(CN3CCCC[C@H]3C(=O)O)cc(C)c2o1.
What is the InChIKey of (2S)-1-[[7-methyl-2-(2-methyl-3-phenylphenyl)-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid?
The InChIKey is UWWIGOJLOPXCJZ-VWLOTQADSA-N. The full InChI is InChI=1S/C28H28N2O3/c1-18-15-20(17-30-14-7-6-13-25(30)28(31)32)16-24-26(18)33-27(29-24)23-12-8-11-22(19(23)2)21-9-4-3-5-10-21/h3-5,8-12,15-16,25H,6-7,13-14,17H2,1-2H3,(H,31,32)/t25-/m0/s1.
What are the key properties of (2S)-1-[[7-methyl-2-(2-methyl-3-phenylphenyl)-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid?
(2S)-1-[[7-methyl-2-(2-methyl-3-phenylphenyl)-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid has a molecular weight of 440.54 g/mol, XLogP of 6.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[7-methyl-2-(2-methyl-3-phenylphenyl)-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 129138000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).