(2S)-3-methyl-2-[[3-[[5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxymethyl]cyclohexanecarbonyl]amino]butanoic acid

C25H31F3N2O5 — CID 10391116

IUPAC(2S)-3-methyl-2-[[3-[[5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxymethyl]cyclohexanecarbonyl]amino]butanoic acid
SMILESCc1oc(-c2cccc(C(F)(F)F)c2)nc1COCC1CCCC(C(=O)N[C@H](C(=O)O)C(C)C)C1
InChIInChI=1S/C25H31F3N2O5/c1-14(2)21(24(32)33)30-22(31)17-7-4-6-16(10-17)12-34-13-20-15(3)35-23(29-20)18-8-5-9-19(11-18)25(26,27)28/h5,8-9,11,14,16-17,21H,4,6-7,10,12-13H2,1-3H3,(H,30,31)(H,32,33)/t16?,17?,21-/m0/s1
InChIKeyJFWNRDDQPJJBTB-BPZDKFOGSA-N
MW496.53 g/mol
LogP5.22
Rot. Bonds9

About (2S)-3-methyl-2-[[3-[[5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxymethyl]cyclohexanecarbonyl]amino]butanoic acid

(2S)-3-methyl-2-[[3-[[5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxymethyl]cyclohexanecarbonyl]amino]butanoic acid (PubChem CID 10391116) has the molecular formula C25H31F3N2O5 and a molecular weight of 496.53 g/mol. Its IUPAC name is (2S)-3-methyl-2-[[3-[[5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxymethyl]cyclohexanecarbonyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[[3-[[5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxymethyl]cyclohexanecarbonyl]amino]butanoic acid
PubChem CID10391116
Molecular FormulaC25H31F3N2O5
Molecular Weight496.53 g/mol
Exact Mass496.22
IUPAC Name(2S)-3-methyl-2-[[3-[[5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxymethyl]cyclohexanecarbonyl]amino]butanoic acid
SMILESCc1oc(-c2cccc(C(F)(F)F)c2)nc1COCC1CCCC(C(=O)N[C@H](C(=O)O)C(C)C)C1
InChIInChI=1S/C25H31F3N2O5/c1-14(2)21(24(32)33)30-22(31)17-7-4-6-16(10-17)12-34-13-20-15(3)35-23(29-20)18-8-5-9-19(11-18)25(26,27)28/h5,8-9,11,14,16-17,21H,4,6-7,10,12-13H2,1-3H3,(H,30,31)(H,32,33)/t16?,17?,21-/m0/s1
InChIKeyJFWNRDDQPJJBTB-BPZDKFOGSA-N
XLogP5.22
TPSA101.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.53
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-3-methyl-2-[[3-[[5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxymethyl]cyclohexanecarbonyl]amino]butanoic 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

(2S)-3-methyl-2-[[3-[[2-(4-propan-2-ylphenyl)-5-propyl-1,3-oxazol-4-yl]methoxymethyl]cyclohexanecarbonyl]amino]butanoic acid
CID 142936067
2-methyl-2-[[(1S,3R)-3-[[5-propyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]methoxy]propanoic acid
CID 162581985
4-[[3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]amino]-4-oxo-2-phenylbutanoic acid
CID 11547687
3-[(1R,3S)-3-[[5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-2-propoxypropanoic acid
CID 59659280
(2S)-3-methyl-2-[[(1S,3R)-3-[[2-(4-methylphenyl)-5-phenyl-1,3-oxazol-4-yl]methoxy]cyclohexanecarbonyl]amino]butanoic acid
CID 69316912
4-(cyclohexyloxymethyl)-5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole
CID 141095379
(2S)-3-methyl-2-[[3-[[2-(4-methylphenyl)-5-propan-2-yl-1,3-oxazol-4-yl]methoxy]cyclohexanecarbonyl]amino]butanoic acid
CID 59701371
(2S)-3-methyl-2-[[(1S,3R)-3-[[2-(4-methylphenyl)-5-propan-2-yl-1,3-oxazol-4-yl]methoxy]cyclohexanecarbonyl]amino]butanoic acid
CID 69314554
2-[[(1R)-3-[[2-[3-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]oxymethyl]-6-methylbenzoic acid
CID 142936305
4-[[3-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]amino]-4-oxobutanoic acid
CID 11604397
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
methyl 2-[methyl-[[5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]amino]acetate
CID 56750581

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[[3-[[5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxymethyl]cyclohexanecarbonyl]amino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[[3-[[5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxymethyl]cyclohexanecarbonyl]amino]butanoic acid (CID 10391116) is (2S)-3-methyl-2-[[3-[[5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxymethyl]cyclohexanecarbonyl]amino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[[3-[[5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxymethyl]cyclohexanecarbonyl]amino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[[3-[[5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxymethyl]cyclohexanecarbonyl]amino]butanoic acid is Cc1oc(-c2cccc(C(F)(F)F)c2)nc1COCC1CCCC(C(=O)N[C@H](C(=O)O)C(C)C)C1.
What is the InChIKey of (2S)-3-methyl-2-[[3-[[5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxymethyl]cyclohexanecarbonyl]amino]butanoic acid?
The InChIKey is JFWNRDDQPJJBTB-BPZDKFOGSA-N. The full InChI is InChI=1S/C25H31F3N2O5/c1-14(2)21(24(32)33)30-22(31)17-7-4-6-16(10-17)12-34-13-20-15(3)35-23(29-20)18-8-5-9-19(11-18)25(26,27)28/h5,8-9,11,14,16-17,21H,4,6-7,10,12-13H2,1-3H3,(H,30,31)(H,32,33)/t16?,17?,21-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[[3-[[5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxymethyl]cyclohexanecarbonyl]amino]butanoic acid?
(2S)-3-methyl-2-[[3-[[5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxymethyl]cyclohexanecarbonyl]amino]butanoic acid has a molecular weight of 496.53 g/mol, XLogP of 5.22, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[[3-[[5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxymethyl]cyclohexanecarbonyl]amino]butanoic acid is sourced from PubChem (CID 10391116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).