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

C29H34N2O5 — CID 69316912

IUPAC(2S)-3-methyl-2-[[(1S,3R)-3-[[2-(4-methylphenyl)-5-phenyl-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(-c3ccccc3)o2)cc1
InChIInChI=1S/C29H34N2O5/c1-18(2)25(29(33)34)31-27(32)22-10-7-11-23(16-22)35-17-24-26(20-8-5-4-6-9-20)36-28(30-24)21-14-12-19(3)13-15-21/h4-6,8-9,12-15,18,22-23,25H,7,10-11,16-17H2,1-3H3,(H,31,32)(H,33,34)/t22-,23+,25-/m0/s1
InChIKeyYPAZKIQQBZQBFA-ARNLJNQMSA-N
MW490.60 g/mol
LogP5.62
Rot. Bonds9

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

(2S)-3-methyl-2-[[(1S,3R)-3-[[2-(4-methylphenyl)-5-phenyl-1,3-oxazol-4-yl]methoxy]cyclohexanecarbonyl]amino]butanoic acid (PubChem CID 69316912) has the molecular formula C29H34N2O5 and a molecular weight of 490.60 g/mol. Its IUPAC name is (2S)-3-methyl-2-[[(1S,3R)-3-[[2-(4-methylphenyl)-5-phenyl-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-phenyl-1,3-oxazol-4-yl]methoxy]cyclohexanecarbonyl]amino]butanoic acid
PubChem CID69316912
Molecular FormulaC29H34N2O5
Molecular Weight490.60 g/mol
Exact Mass490.25
IUPAC Name(2S)-3-methyl-2-[[(1S,3R)-3-[[2-(4-methylphenyl)-5-phenyl-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(-c3ccccc3)o2)cc1
InChIInChI=1S/C29H34N2O5/c1-18(2)25(29(33)34)31-27(32)22-10-7-11-23(16-22)35-17-24-26(20-8-5-4-6-9-20)36-28(30-24)21-14-12-19(3)13-15-21/h4-6,8-9,12-15,18,22-23,25H,7,10-11,16-17H2,1-3H3,(H,31,32)(H,33,34)/t22-,23+,25-/m0/s1
InChIKeyYPAZKIQQBZQBFA-ARNLJNQMSA-N
XLogP5.62
TPSA101.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.60
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[[(1S,3R)-3-[[2-(4-methylphenyl)-5-phenyl-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-phenyl-1,3-oxazol-4-yl]methoxy]cyclohexanecarbonyl]amino]butanoic acid (CID 69316912) is (2S)-3-methyl-2-[[(1S,3R)-3-[[2-(4-methylphenyl)-5-phenyl-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-phenyl-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-phenyl-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(-c3ccccc3)o2)cc1.
What is the InChIKey of (2S)-3-methyl-2-[[(1S,3R)-3-[[2-(4-methylphenyl)-5-phenyl-1,3-oxazol-4-yl]methoxy]cyclohexanecarbonyl]amino]butanoic acid?
The InChIKey is YPAZKIQQBZQBFA-ARNLJNQMSA-N. The full InChI is InChI=1S/C29H34N2O5/c1-18(2)25(29(33)34)31-27(32)22-10-7-11-23(16-22)35-17-24-26(20-8-5-4-6-9-20)36-28(30-24)21-14-12-19(3)13-15-21/h4-6,8-9,12-15,18,22-23,25H,7,10-11,16-17H2,1-3H3,(H,31,32)(H,33,34)/t22-,23+,25-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[[(1S,3R)-3-[[2-(4-methylphenyl)-5-phenyl-1,3-oxazol-4-yl]methoxy]cyclohexanecarbonyl]amino]butanoic acid?
(2S)-3-methyl-2-[[(1S,3R)-3-[[2-(4-methylphenyl)-5-phenyl-1,3-oxazol-4-yl]methoxy]cyclohexanecarbonyl]amino]butanoic acid has a molecular weight of 490.60 g/mol, XLogP of 5.62, 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-phenyl-1,3-oxazol-4-yl]methoxy]cyclohexanecarbonyl]amino]butanoic acid is sourced from PubChem (CID 69316912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).