trans-(1S,3S)-3-[4-[3-methyl-4-(phenylmethoxycarbonylaminomethyl)-1,2-oxazol-5-yl]phenoxy]cyclohexane-1-carboxylic acid

C26H28N2O6 — CID 166634606

IUPACtrans-(1S,3S)-3-[4-[3-methyl-4-(phenylmethoxycarbonylaminomethyl)-1,2-oxazol-5-yl]phenoxy]cyclohexane-1-carboxylic acid
SMILESCc1noc(-c2ccc(O[C@H]3CCC[C@H](C(=O)O)C3)cc2)c1CNC(=O)OCc1ccccc1
InChIInChI=1S/C26H28N2O6/c1-17-23(15-27-26(31)32-16-18-6-3-2-4-7-18)24(34-28-17)19-10-12-21(13-11-19)33-22-9-5-8-20(14-22)25(29)30/h2-4,6-7,10-13,20,22H,5,8-9,14-16H2,1H3,(H,27,31)(H,29,30)/t20-,22-/m0/s1
InChIKeySNGFDHSYZIJHLD-UNMCSNQZSA-N
MW464.52 g/mol
LogP5.10
Rot. Bonds8

About trans-(1S,3S)-3-[4-[3-methyl-4-(phenylmethoxycarbonylaminomethyl)-1,2-oxazol-5-yl]phenoxy]cyclohexane-1-carboxylic acid

trans-(1S,3S)-3-[4-[3-methyl-4-(phenylmethoxycarbonylaminomethyl)-1,2-oxazol-5-yl]phenoxy]cyclohexane-1-carboxylic acid (PubChem CID 166634606) has the molecular formula C26H28N2O6 and a molecular weight of 464.52 g/mol. Its IUPAC name is trans-(1S,3S)-3-[4-[3-methyl-4-(phenylmethoxycarbonylaminomethyl)-1,2-oxazol-5-yl]phenoxy]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,3S)-3-[4-[3-methyl-4-(phenylmethoxycarbonylaminomethyl)-1,2-oxazol-5-yl]phenoxy]cyclohexane-1-carboxylic acid
PubChem CID166634606
Molecular FormulaC26H28N2O6
Molecular Weight464.52 g/mol
Exact Mass464.19
IUPAC Nametrans-(1S,3S)-3-[4-[3-methyl-4-(phenylmethoxycarbonylaminomethyl)-1,2-oxazol-5-yl]phenoxy]cyclohexane-1-carboxylic acid
SMILESCc1noc(-c2ccc(O[C@H]3CCC[C@H](C(=O)O)C3)cc2)c1CNC(=O)OCc1ccccc1
InChIInChI=1S/C26H28N2O6/c1-17-23(15-27-26(31)32-16-18-6-3-2-4-7-18)24(34-28-17)19-10-12-21(13-11-19)33-22-9-5-8-20(14-22)25(29)30/h2-4,6-7,10-13,20,22H,5,8-9,14-16H2,1H3,(H,27,31)(H,29,30)/t20-,22-/m0/s1
InChIKeySNGFDHSYZIJHLD-UNMCSNQZSA-N
XLogP5.10
TPSA110.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.52
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze trans-(1S,3S)-3-[4-[3-methyl-4-(phenylmethoxycarbonylaminomethyl)-1,2-oxazol-5-yl]phenoxy]cyclohexane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(4-Isopropoxyphenyl)-3-{[(5-methyl-3-phenylisoxazol-4-yl)carbonyl]amino}propanoic acid
CID 3245669
4-[5-(4-ethoxyphenyl)isoxazol-3-yl]-N-(3-methoxypropyl)butanamide
CID 3242918
4-[5-(4-ethoxyphenyl)-3-isoxazolyl]-N-[(4-methylphenyl)methyl]butanamide
CID 11957211
trans-(1S,3S)-3-[4-[4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]phenoxy]cyclohexane-1-carboxylic acid
CID 146814403
trans-(1S,3S)-3-[4-[4-[(3,3-dimethylbutoxycarbonylamino)methyl]-3-methyl-1,2-oxazol-5-yl]phenoxy]cyclohexane-1-carboxylic acid
CID 150009801
trans-(1S,3S)-3-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenoxy]cyclohexane-1-carboxylic acid
CID 152498197
trans-(1S,3S)-3-[4-[4-[[(4-chlorophenyl)methoxycarbonylamino]methyl]-3-methyl-1,2-oxazol-5-yl]phenoxy]cyclohexane-1-carboxylic acid
CID 155153661
cis-(1R,3S)-3-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenoxy]cyclohexane-1-carboxylic acid
CID 155153784
trans-(1S,3S)-3-[4-[3-methyl-4-[[methyl(3-methylbutyl)carbamoyl]oxymethyl]-1,2-oxazol-5-yl]phenoxy]cyclohexane-1-carboxylic acid
CID 155180704
4-[5-(4-ethoxyphenyl)-1,2-oxazol-3-yl]-N-(2-phenylethyl)butanamide
CID 6622707
{Cyclohexyl-[4-(5-phenyl-isoxazol-3-ylmethoxy)-phenyl]-methoxyimino}-acetic acid
CID 10646479
N-[2-(4-ethoxyphenyl)ethyl]-4-[5-(4-ethoxyphenyl)-1,2-oxazol-3-yl]butanamide
CID 16009108

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-[4-[3-methyl-4-(phenylmethoxycarbonylaminomethyl)-1,2-oxazol-5-yl]phenoxy]cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1S,3S)-3-[4-[3-methyl-4-(phenylmethoxycarbonylaminomethyl)-1,2-oxazol-5-yl]phenoxy]cyclohexane-1-carboxylic acid (CID 166634606) is trans-(1S,3S)-3-[4-[3-methyl-4-(phenylmethoxycarbonylaminomethyl)-1,2-oxazol-5-yl]phenoxy]cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,3S)-3-[4-[3-methyl-4-(phenylmethoxycarbonylaminomethyl)-1,2-oxazol-5-yl]phenoxy]cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1S,3S)-3-[4-[3-methyl-4-(phenylmethoxycarbonylaminomethyl)-1,2-oxazol-5-yl]phenoxy]cyclohexane-1-carboxylic acid is Cc1noc(-c2ccc(O[C@H]3CCC[C@H](C(=O)O)C3)cc2)c1CNC(=O)OCc1ccccc1.
What is the InChIKey of trans-(1S,3S)-3-[4-[3-methyl-4-(phenylmethoxycarbonylaminomethyl)-1,2-oxazol-5-yl]phenoxy]cyclohexane-1-carboxylic acid?
The InChIKey is SNGFDHSYZIJHLD-UNMCSNQZSA-N. The full InChI is InChI=1S/C26H28N2O6/c1-17-23(15-27-26(31)32-16-18-6-3-2-4-7-18)24(34-28-17)19-10-12-21(13-11-19)33-22-9-5-8-20(14-22)25(29)30/h2-4,6-7,10-13,20,22H,5,8-9,14-16H2,1H3,(H,27,31)(H,29,30)/t20-,22-/m0/s1.
What are the key properties of trans-(1S,3S)-3-[4-[3-methyl-4-(phenylmethoxycarbonylaminomethyl)-1,2-oxazol-5-yl]phenoxy]cyclohexane-1-carboxylic acid?
trans-(1S,3S)-3-[4-[3-methyl-4-(phenylmethoxycarbonylaminomethyl)-1,2-oxazol-5-yl]phenoxy]cyclohexane-1-carboxylic acid has a molecular weight of 464.52 g/mol, XLogP of 5.10, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-3-[4-[3-methyl-4-(phenylmethoxycarbonylaminomethyl)-1,2-oxazol-5-yl]phenoxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 166634606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).