2-[[(1S,3R)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methyl-(thiophen-2-ylmethyl)amino]acetic acid

C26H32N2O4S — CID 69243485

IUPAC2-[[(1S,3R)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methyl-(thiophen-2-ylmethyl)amino]acetic acid
SMILESCc1ccc(-c2nc(CO[C@@H]3CCC[C@H](CN(CC(=O)O)Cc4cccs4)C3)c(C)o2)cc1
InChIInChI=1S/C26H32N2O4S/c1-18-8-10-21(11-9-18)26-27-24(19(2)32-26)17-31-22-6-3-5-20(13-22)14-28(16-25(29)30)15-23-7-4-12-33-23/h4,7-12,20,22H,3,5-6,13-17H2,1-2H3,(H,29,30)/t20-,22+/m0/s1
InChIKeyPLWOCLPUOIZNFX-RBBKRZOGSA-N
MW468.62 g/mol
LogP5.68
Rot. Bonds10

About 2-[[(1S,3R)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methyl-(thiophen-2-ylmethyl)amino]acetic acid

2-[[(1S,3R)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methyl-(thiophen-2-ylmethyl)amino]acetic acid (PubChem CID 69243485) has the molecular formula C26H32N2O4S and a molecular weight of 468.62 g/mol. Its IUPAC name is 2-[[(1S,3R)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methyl-(thiophen-2-ylmethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[(1S,3R)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methyl-(thiophen-2-ylmethyl)amino]acetic acid
PubChem CID69243485
Molecular FormulaC26H32N2O4S
Molecular Weight468.62 g/mol
Exact Mass468.21
IUPAC Name2-[[(1S,3R)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methyl-(thiophen-2-ylmethyl)amino]acetic acid
SMILESCc1ccc(-c2nc(CO[C@@H]3CCC[C@H](CN(CC(=O)O)Cc4cccs4)C3)c(C)o2)cc1
InChIInChI=1S/C26H32N2O4S/c1-18-8-10-21(11-9-18)26-27-24(19(2)32-26)17-31-22-6-3-5-20(13-22)14-28(16-25(29)30)15-23-7-4-12-33-23/h4,7-12,20,22H,3,5-6,13-17H2,1-2H3,(H,29,30)/t20-,22+/m0/s1
InChIKeyPLWOCLPUOIZNFX-RBBKRZOGSA-N
XLogP5.68
TPSA75.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.62
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[(1S,3R)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methyl-(thiophen-2-ylmethyl)amino]acetic acid with MolForge

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Related Compounds

(2S)-2-[benzyl-[[(1S,3R)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methyl]amino]-3-methylbutanoic acid
CID 69240351
3-[[(1R,3S)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]thiophene-2-carboxylic acid
CID 59820020
(2S)-2-[benzoyl-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methyl]amino]-3-methylbutanoic acid
CID 58934241
1-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methylamino]propan-2-one
CID 142936134
(2S)-2-[benzyl-[[(1S,3R)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methyl]amino]-3-methylbutanoic acid;2,2,2-trifluoroacetic acid
CID 69240350
2-methyl-2-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methylsulfonyl]propanoic acid
CID 58934183
(2S)-3-methyl-2-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methyl-(methylsulfonylmethylsulfonyl)amino]butanoic acid
CID 58934156
(2S)-3-methyl-2-[[(1S,3R)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methyl-(methylsulfonylmethylsulfonyl)amino]butanoic acid
CID 87749282
2-methyl-6-[[(1R,3S)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]benzoic acid
CID 59997883
methyl 3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexane-1-carboxylate
CID 58934129
1-[[(1S,3R)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methylsulfanyl]cyclobutane-1-carboxylic acid
CID 69243464
2-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methylsulfonyl]pentanoic acid
CID 58934194

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,3R)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methyl-(thiophen-2-ylmethyl)amino]acetic acid?
The IUPAC name of 2-[[(1S,3R)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methyl-(thiophen-2-ylmethyl)amino]acetic acid (CID 69243485) is 2-[[(1S,3R)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methyl-(thiophen-2-ylmethyl)amino]acetic acid.
What is the SMILES notation for 2-[[(1S,3R)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methyl-(thiophen-2-ylmethyl)amino]acetic acid?
The canonical SMILES for 2-[[(1S,3R)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methyl-(thiophen-2-ylmethyl)amino]acetic acid is Cc1ccc(-c2nc(CO[C@@H]3CCC[C@H](CN(CC(=O)O)Cc4cccs4)C3)c(C)o2)cc1.
What is the InChIKey of 2-[[(1S,3R)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methyl-(thiophen-2-ylmethyl)amino]acetic acid?
The InChIKey is PLWOCLPUOIZNFX-RBBKRZOGSA-N. The full InChI is InChI=1S/C26H32N2O4S/c1-18-8-10-21(11-9-18)26-27-24(19(2)32-26)17-31-22-6-3-5-20(13-22)14-28(16-25(29)30)15-23-7-4-12-33-23/h4,7-12,20,22H,3,5-6,13-17H2,1-2H3,(H,29,30)/t20-,22+/m0/s1.
What are the key properties of 2-[[(1S,3R)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methyl-(thiophen-2-ylmethyl)amino]acetic acid?
2-[[(1S,3R)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methyl-(thiophen-2-ylmethyl)amino]acetic acid has a molecular weight of 468.62 g/mol, XLogP of 5.68, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S,3R)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methyl-(thiophen-2-ylmethyl)amino]acetic acid is sourced from PubChem (CID 69243485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).