trans-(1S,2R)-2-[[3-[5-(4-propan-2-ylphenyl)-1,3-oxazol-2-yl]propanoylamino]methyl]cyclohexane-1-carboxylic acid

C23H30N2O4 — CID 108809128

IUPACtrans-(1S,2R)-2-[[3-[5-(4-propan-2-ylphenyl)-1,3-oxazol-2-yl]propanoylamino]methyl]cyclohexane-1-carboxylic acid
SMILESCC(C)c1ccc(-c2cnc(CCC(=O)NC[C@@H]3CCCC[C@@H]3C(=O)O)o2)cc1
InChIInChI=1S/C23H30N2O4/c1-15(2)16-7-9-17(10-8-16)20-14-25-22(29-20)12-11-21(26)24-13-18-5-3-4-6-19(18)23(27)28/h7-10,14-15,18-19H,3-6,11-13H2,1-2H3,(H,24,26)(H,27,28)/t18-,19-/m0/s1
InChIKeyCCGGGCFMKZFHDP-OALUTQOASA-N
MW398.50 g/mol
LogP4.40
Rot. Bonds8

About trans-(1S,2R)-2-[[3-[5-(4-propan-2-ylphenyl)-1,3-oxazol-2-yl]propanoylamino]methyl]cyclohexane-1-carboxylic acid

trans-(1S,2R)-2-[[3-[5-(4-propan-2-ylphenyl)-1,3-oxazol-2-yl]propanoylamino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 108809128) has the molecular formula C23H30N2O4 and a molecular weight of 398.50 g/mol. Its IUPAC name is trans-(1S,2R)-2-[[3-[5-(4-propan-2-ylphenyl)-1,3-oxazol-2-yl]propanoylamino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2R)-2-[[3-[5-(4-propan-2-ylphenyl)-1,3-oxazol-2-yl]propanoylamino]methyl]cyclohexane-1-carboxylic acid
PubChem CID108809128
Molecular FormulaC23H30N2O4
Molecular Weight398.50 g/mol
Exact Mass398.22
IUPAC Nametrans-(1S,2R)-2-[[3-[5-(4-propan-2-ylphenyl)-1,3-oxazol-2-yl]propanoylamino]methyl]cyclohexane-1-carboxylic acid
SMILESCC(C)c1ccc(-c2cnc(CCC(=O)NC[C@@H]3CCCC[C@@H]3C(=O)O)o2)cc1
InChIInChI=1S/C23H30N2O4/c1-15(2)16-7-9-17(10-8-16)20-14-25-22(29-20)12-11-21(26)24-13-18-5-3-4-6-19(18)23(27)28/h7-10,14-15,18-19H,3-6,11-13H2,1-2H3,(H,24,26)(H,27,28)/t18-,19-/m0/s1
InChIKeyCCGGGCFMKZFHDP-OALUTQOASA-N
XLogP4.40
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Launch Full Analysis

Related Compounds

N-(oxolan-2-ylmethyl)-3-[5-(4-propan-2-ylphenyl)-1,3-oxazol-2-yl]propanamide
CID 108784774
N-benzyl-3-[5-(4-propan-2-ylphenyl)-1,3-oxazol-2-yl]propanamide
CID 108784781
3-[5-(4-propan-2-ylphenyl)-1,3-oxazol-2-yl]-N-prop-2-enylpropanamide
CID 108784863
N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanamide
CID 119525269
N-(2-methoxyethyl)-3-[5-(4-propan-2-ylphenyl)-1,3-oxazol-2-yl]propanamide
CID 108784762
N-[(4-chlorophenyl)methyl]-3-[5-(4-propan-2-ylphenyl)-1,3-oxazol-2-yl]propanamide
CID 108784775
N-[(2-hydroxycyclopentyl)methyl]-3-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]propanamide
CID 111471424
N-(1-phenylethyl)-3-[5-(4-propan-2-ylphenyl)-1,3-oxazol-2-yl]propanamide
CID 108784776
N-[3-(dimethylamino)propyl]-3-[5-(4-propan-2-ylphenyl)-1,3-oxazol-2-yl]propanamide
CID 108784851
3-[5-(4-propan-2-ylphenyl)-1,3-oxazol-2-yl]-N-(pyridin-3-ylmethyl)propanamide
CID 108784772
5-[3-[5-(4-propan-2-ylphenyl)-1,3-oxazol-2-yl]propanoylamino]benzene-1,3-dicarboxylic acid
CID 108784921
N-(3,4-dihydro-2H-chromen-4-yl)-3-[5-(4-propan-2-ylphenyl)-1,3-oxazol-2-yl]propanamide
CID 108809136

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2R)-2-[[3-[5-(4-propan-2-ylphenyl)-1,3-oxazol-2-yl]propanoylamino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1S,2R)-2-[[3-[5-(4-propan-2-ylphenyl)-1,3-oxazol-2-yl]propanoylamino]methyl]cyclohexane-1-carboxylic acid (CID 108809128) is trans-(1S,2R)-2-[[3-[5-(4-propan-2-ylphenyl)-1,3-oxazol-2-yl]propanoylamino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2R)-2-[[3-[5-(4-propan-2-ylphenyl)-1,3-oxazol-2-yl]propanoylamino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2R)-2-[[3-[5-(4-propan-2-ylphenyl)-1,3-oxazol-2-yl]propanoylamino]methyl]cyclohexane-1-carboxylic acid is CC(C)c1ccc(-c2cnc(CCC(=O)NC[C@@H]3CCCC[C@@H]3C(=O)O)o2)cc1.
What is the InChIKey of trans-(1S,2R)-2-[[3-[5-(4-propan-2-ylphenyl)-1,3-oxazol-2-yl]propanoylamino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is CCGGGCFMKZFHDP-OALUTQOASA-N. The full InChI is InChI=1S/C23H30N2O4/c1-15(2)16-7-9-17(10-8-16)20-14-25-22(29-20)12-11-21(26)24-13-18-5-3-4-6-19(18)23(27)28/h7-10,14-15,18-19H,3-6,11-13H2,1-2H3,(H,24,26)(H,27,28)/t18-,19-/m0/s1.
What are the key properties of trans-(1S,2R)-2-[[3-[5-(4-propan-2-ylphenyl)-1,3-oxazol-2-yl]propanoylamino]methyl]cyclohexane-1-carboxylic acid?
trans-(1S,2R)-2-[[3-[5-(4-propan-2-ylphenyl)-1,3-oxazol-2-yl]propanoylamino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 398.50 g/mol, XLogP of 4.40, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2R)-2-[[3-[5-(4-propan-2-ylphenyl)-1,3-oxazol-2-yl]propanoylamino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 108809128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).