4-[[3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]amino]-4-oxo-2-phenylbutanoic acid

C29H34N2O5 — CID 11547687

IUPAC4-[[3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]amino]-4-oxo-2-phenylbutanoic acid
SMILESCc1cccc(-c2nc(COCC3CCCC(NC(=O)CC(C(=O)O)c4ccccc4)C3)c(C)o2)c1
InChIInChI=1S/C29H34N2O5/c1-19-8-6-12-23(14-19)28-31-26(20(2)36-28)18-35-17-21-9-7-13-24(15-21)30-27(32)16-25(29(33)34)22-10-4-3-5-11-22/h3-6,8,10-12,14,21,24-25H,7,9,13,15-18H2,1-2H3,(H,30,32)(H,33,34)
InChIKeyNNKCZNDTOWMCTP-UHFFFAOYSA-N
MW490.60 g/mol
LogP5.41
Rot. Bonds10

About 4-[[3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]amino]-4-oxo-2-phenylbutanoic acid

4-[[3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]amino]-4-oxo-2-phenylbutanoic acid (PubChem CID 11547687) has the molecular formula C29H34N2O5 and a molecular weight of 490.60 g/mol. Its IUPAC name is 4-[[3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]amino]-4-oxo-2-phenylbutanoic acid.

Molecular Properties

Compound Name4-[[3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]amino]-4-oxo-2-phenylbutanoic acid
PubChem CID11547687
Molecular FormulaC29H34N2O5
Molecular Weight490.60 g/mol
Exact Mass490.25
IUPAC Name4-[[3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]amino]-4-oxo-2-phenylbutanoic acid
SMILESCc1cccc(-c2nc(COCC3CCCC(NC(=O)CC(C(=O)O)c4ccccc4)C3)c(C)o2)c1
InChIInChI=1S/C29H34N2O5/c1-19-8-6-12-23(14-19)28-31-26(20(2)36-28)18-35-17-21-9-7-13-24(15-21)30-27(32)16-25(29(33)34)22-10-4-3-5-11-22/h3-6,8,10-12,14,21,24-25H,7,9,13,15-18H2,1-2H3,(H,30,32)(H,33,34)
InChIKeyNNKCZNDTOWMCTP-UHFFFAOYSA-N
XLogP5.41
TPSA101.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.60
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[[3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]amino]-4-oxo-2-phenylbutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

benzyl N-[(2S)-1-amino-4-[[3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 69058253
4-[[3-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]amino]-4-oxobutanoic acid
CID 11604397
(2S)-3-methyl-2-[[3-[[5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxymethyl]cyclohexanecarbonyl]amino]butanoic acid
CID 10391116
2-hydroxy-3-[(1R,3S)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxypropanoic acid
CID 70809233
2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)-N-[(1S,3R)-3-(piperidin-1-ylmethyl)cyclohexyl]acetamide
CID 162630547
(2S)-3-[(1R,3S)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-2-propoxypropanoic acid
CID 59659267
3-[3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxypropanoic acid
CID 142676390
5-methyl-2-(3-methylphenyl)-4-[(3-prop-2-enylcyclohexyl)oxymethyl]-1,3-oxazole
CID 58763373
1-[2-[(1R,3R)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]ethyl-phenylmethoxycarbonylamino]cyclopentane-1-carboxylic acid
CID 69243619
2-[(4-methoxyphenoxy)carbonyl-[2-[3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]ethyl]amino]-3-methylbutanoic acid
CID 69240912
2-methyl-2-[[3-[(5-methyl-2-naphthalen-1-yl-1,3-oxazol-4-yl)methoxymethyl]cyclohexyl]methoxy]propanoic acid
CID 69242967
2-but-2-ynoxy-3-[(1R,3S)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxypropanoic acid
CID 59659261

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]amino]-4-oxo-2-phenylbutanoic acid?
The IUPAC name of 4-[[3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]amino]-4-oxo-2-phenylbutanoic acid (CID 11547687) is 4-[[3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]amino]-4-oxo-2-phenylbutanoic acid.
What is the SMILES notation for 4-[[3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]amino]-4-oxo-2-phenylbutanoic acid?
The canonical SMILES for 4-[[3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]amino]-4-oxo-2-phenylbutanoic acid is Cc1cccc(-c2nc(COCC3CCCC(NC(=O)CC(C(=O)O)c4ccccc4)C3)c(C)o2)c1.
What is the InChIKey of 4-[[3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]amino]-4-oxo-2-phenylbutanoic acid?
The InChIKey is NNKCZNDTOWMCTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O5/c1-19-8-6-12-23(14-19)28-31-26(20(2)36-28)18-35-17-21-9-7-13-24(15-21)30-27(32)16-25(29(33)34)22-10-4-3-5-11-22/h3-6,8,10-12,14,21,24-25H,7,9,13,15-18H2,1-2H3,(H,30,32)(H,33,34).
What are the key properties of 4-[[3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]amino]-4-oxo-2-phenylbutanoic acid?
4-[[3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]amino]-4-oxo-2-phenylbutanoic acid has a molecular weight of 490.60 g/mol, XLogP of 5.41, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]amino]-4-oxo-2-phenylbutanoic acid is sourced from PubChem (CID 11547687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).