(2S)-4-methyl-2-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexanecarbonyl]amino]pentanoic acid

C25H34N2O5 — CID 59701375

IUPAC(2S)-4-methyl-2-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexanecarbonyl]amino]pentanoic acid
SMILESCc1ccc(-c2nc(COC3CCCC(C(=O)N[C@@H](CC(C)C)C(=O)O)C3)c(C)o2)cc1
InChIInChI=1S/C25H34N2O5/c1-15(2)12-21(25(29)30)26-23(28)19-6-5-7-20(13-19)31-14-22-17(4)32-24(27-22)18-10-8-16(3)9-11-18/h8-11,15,19-21H,5-7,12-14H2,1-4H3,(H,26,28)(H,29,30)/t19?,20?,21-/m0/s1
InChIKeyDTZKMFQUGYXIPQ-CBNMVNINSA-N
MW442.56 g/mol
LogP4.65
Rot. Bonds9

About (2S)-4-methyl-2-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexanecarbonyl]amino]pentanoic acid

(2S)-4-methyl-2-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexanecarbonyl]amino]pentanoic acid (PubChem CID 59701375) has the molecular formula C25H34N2O5 and a molecular weight of 442.56 g/mol. Its IUPAC name is (2S)-4-methyl-2-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexanecarbonyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-4-methyl-2-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexanecarbonyl]amino]pentanoic acid
PubChem CID59701375
Molecular FormulaC25H34N2O5
Molecular Weight442.56 g/mol
Exact Mass442.25
IUPAC Name(2S)-4-methyl-2-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexanecarbonyl]amino]pentanoic acid
SMILESCc1ccc(-c2nc(COC3CCCC(C(=O)N[C@@H](CC(C)C)C(=O)O)C3)c(C)o2)cc1
InChIInChI=1S/C25H34N2O5/c1-15(2)12-21(25(29)30)26-23(28)19-6-5-7-20(13-19)31-14-22-17(4)32-24(27-22)18-10-8-16(3)9-11-18/h8-11,15,19-21H,5-7,12-14H2,1-4H3,(H,26,28)(H,29,30)/t19?,20?,21-/m0/s1
InChIKeyDTZKMFQUGYXIPQ-CBNMVNINSA-N
XLogP4.65
TPSA101.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(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
methyl 3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexane-1-carboxylate
CID 58934129
(2S)-3-methyl-2-[[(1S,3R)-3-[[2-(4-methylphenyl)-5-phenyl-1,3-oxazol-4-yl]methoxy]cyclohexanecarbonyl]amino]butanoic acid
CID 69316912
2-[[(3S)-3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]cyclohexanecarbonyl]amino]-2-pyrrolidin-2-ylacetic acid
CID 10252757
tert-butyl (2R)-2-methyl-2-[[(1S,3R)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexanecarbonyl]amino]butanoate
CID 172717642
2-methoxy-3-[(1R,3S)-3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]cyclohexyl]oxypropanoic acid
CID 59659183
1-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methylamino]propan-2-one
CID 142936134
(2S)-2-[benzoyl-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methyl]amino]-3-methylbutanoic acid
CID 58934241
(1-carboxy-2-methylpropyl)-[3-[[2-(4-methylphenyl)-5-propan-2-yl-1,3-oxazol-4-yl]methoxy]cyclohexanecarbonyl]azanium
CID 147968970
(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
2-methyl-6-[[(1R,3S)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]benzoic acid
CID 59997883

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexanecarbonyl]amino]pentanoic acid?
The IUPAC name of (2S)-4-methyl-2-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexanecarbonyl]amino]pentanoic acid (CID 59701375) is (2S)-4-methyl-2-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexanecarbonyl]amino]pentanoic acid.
What is the SMILES notation for (2S)-4-methyl-2-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexanecarbonyl]amino]pentanoic acid?
The canonical SMILES for (2S)-4-methyl-2-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexanecarbonyl]amino]pentanoic acid is Cc1ccc(-c2nc(COC3CCCC(C(=O)N[C@@H](CC(C)C)C(=O)O)C3)c(C)o2)cc1.
What is the InChIKey of (2S)-4-methyl-2-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexanecarbonyl]amino]pentanoic acid?
The InChIKey is DTZKMFQUGYXIPQ-CBNMVNINSA-N. The full InChI is InChI=1S/C25H34N2O5/c1-15(2)12-21(25(29)30)26-23(28)19-6-5-7-20(13-19)31-14-22-17(4)32-24(27-22)18-10-8-16(3)9-11-18/h8-11,15,19-21H,5-7,12-14H2,1-4H3,(H,26,28)(H,29,30)/t19?,20?,21-/m0/s1.
What are the key properties of (2S)-4-methyl-2-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexanecarbonyl]amino]pentanoic acid?
(2S)-4-methyl-2-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexanecarbonyl]amino]pentanoic acid has a molecular weight of 442.56 g/mol, XLogP of 4.65, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexanecarbonyl]amino]pentanoic acid is sourced from PubChem (CID 59701375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).