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

C26H36N2O5 — CID 69314554

IUPAC(2S)-3-methyl-2-[[(1S,3R)-3-[[2-(4-methylphenyl)-5-propan-2-yl-1,3-oxazol-4-yl]methoxy]cyclohexanecarbonyl]amino]butanoic acid
SMILESCc1ccc(-c2nc(CO[C@@H]3CCC[C@H](C(=O)N[C@H](C(=O)O)C(C)C)C3)c(C(C)C)o2)cc1
InChIInChI=1S/C26H36N2O5/c1-15(2)22(26(30)31)28-24(29)19-7-6-8-20(13-19)32-14-21-23(16(3)4)33-25(27-21)18-11-9-17(5)10-12-18/h9-12,15-16,19-20,22H,6-8,13-14H2,1-5H3,(H,28,29)(H,30,31)/t19-,20+,22-/m0/s1
InChIKeyIQYVUHVGUMWONP-VWPQPMDRSA-N
MW456.58 g/mol
LogP5.07
Rot. Bonds9

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

(2S)-3-methyl-2-[[(1S,3R)-3-[[2-(4-methylphenyl)-5-propan-2-yl-1,3-oxazol-4-yl]methoxy]cyclohexanecarbonyl]amino]butanoic acid (PubChem CID 69314554) has the molecular formula C26H36N2O5 and a molecular weight of 456.58 g/mol. Its IUPAC name is (2S)-3-methyl-2-[[(1S,3R)-3-[[2-(4-methylphenyl)-5-propan-2-yl-1,3-oxazol-4-yl]methoxy]cyclohexanecarbonyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[[(1S,3R)-3-[[2-(4-methylphenyl)-5-propan-2-yl-1,3-oxazol-4-yl]methoxy]cyclohexanecarbonyl]amino]butanoic acid
PubChem CID69314554
Molecular FormulaC26H36N2O5
Molecular Weight456.58 g/mol
Exact Mass456.26
IUPAC Name(2S)-3-methyl-2-[[(1S,3R)-3-[[2-(4-methylphenyl)-5-propan-2-yl-1,3-oxazol-4-yl]methoxy]cyclohexanecarbonyl]amino]butanoic acid
SMILESCc1ccc(-c2nc(CO[C@@H]3CCC[C@H](C(=O)N[C@H](C(=O)O)C(C)C)C3)c(C(C)C)o2)cc1
InChIInChI=1S/C26H36N2O5/c1-15(2)22(26(30)31)28-24(29)19-7-6-8-20(13-19)32-14-21-23(16(3)4)33-25(27-21)18-11-9-17(5)10-12-18/h9-12,15-16,19-20,22H,6-8,13-14H2,1-5H3,(H,28,29)(H,30,31)/t19-,20+,22-/m0/s1
InChIKeyIQYVUHVGUMWONP-VWPQPMDRSA-N
XLogP5.07
TPSA101.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.58
LogP ≤ 55.07
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-phenyl-1,3-oxazol-4-yl]methoxy]cyclohexanecarbonyl]amino]butanoic acid
CID 69316912
(1-carboxy-2-methylpropyl)-[3-[[2-(4-methylphenyl)-5-propan-2-yl-1,3-oxazol-4-yl]methoxy]cyclohexanecarbonyl]azanium
CID 147968970
(2S)-4-methyl-2-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexanecarbonyl]amino]pentanoic acid
CID 59701375
methyl 3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexane-1-carboxylate
CID 58934129
(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-[[(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
(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
3-[(1R,3S)-3-[[5-ethyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-2-methoxypropanoic acid
CID 59659289
(2S)-2-[[3-[2-[ethylcarbamoyl-[(4-methylphenyl)methyl]amino]ethoxy]cyclohexanecarbonyl]amino]-3-methylbutanoic acid
CID 58800373
3-[(1R,3S)-3-[[5-ethyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-2-methoxypropanoic acid;hydroiodide
CID 172695402

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[[(1S,3R)-3-[[2-(4-methylphenyl)-5-propan-2-yl-1,3-oxazol-4-yl]methoxy]cyclohexanecarbonyl]amino]butanoic acid?
The IUPAC name of (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) is (2S)-3-methyl-2-[[(1S,3R)-3-[[2-(4-methylphenyl)-5-propan-2-yl-1,3-oxazol-4-yl]methoxy]cyclohexanecarbonyl]amino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[[(1S,3R)-3-[[2-(4-methylphenyl)-5-propan-2-yl-1,3-oxazol-4-yl]methoxy]cyclohexanecarbonyl]amino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[[(1S,3R)-3-[[2-(4-methylphenyl)-5-propan-2-yl-1,3-oxazol-4-yl]methoxy]cyclohexanecarbonyl]amino]butanoic acid is Cc1ccc(-c2nc(CO[C@@H]3CCC[C@H](C(=O)N[C@H](C(=O)O)C(C)C)C3)c(C(C)C)o2)cc1.
What is the InChIKey of (2S)-3-methyl-2-[[(1S,3R)-3-[[2-(4-methylphenyl)-5-propan-2-yl-1,3-oxazol-4-yl]methoxy]cyclohexanecarbonyl]amino]butanoic acid?
The InChIKey is IQYVUHVGUMWONP-VWPQPMDRSA-N. The full InChI is InChI=1S/C26H36N2O5/c1-15(2)22(26(30)31)28-24(29)19-7-6-8-20(13-19)32-14-21-23(16(3)4)33-25(27-21)18-11-9-17(5)10-12-18/h9-12,15-16,19-20,22H,6-8,13-14H2,1-5H3,(H,28,29)(H,30,31)/t19-,20+,22-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[[(1S,3R)-3-[[2-(4-methylphenyl)-5-propan-2-yl-1,3-oxazol-4-yl]methoxy]cyclohexanecarbonyl]amino]butanoic acid?
(2S)-3-methyl-2-[[(1S,3R)-3-[[2-(4-methylphenyl)-5-propan-2-yl-1,3-oxazol-4-yl]methoxy]cyclohexanecarbonyl]amino]butanoic acid has a molecular weight of 456.58 g/mol, XLogP of 5.07, 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-[[(1S,3R)-3-[[2-(4-methylphenyl)-5-propan-2-yl-1,3-oxazol-4-yl]methoxy]cyclohexanecarbonyl]amino]butanoic acid is sourced from PubChem (CID 69314554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).