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

C29H42N2O5 — CID 142936067

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

(2S)-3-methyl-2-[[3-[[2-(4-propan-2-ylphenyl)-5-propyl-1,3-oxazol-4-yl]methoxymethyl]cyclohexanecarbonyl]amino]butanoic acid (PubChem CID 142936067) has the molecular formula C29H42N2O5 and a molecular weight of 498.66 g/mol. Its IUPAC name is (2S)-3-methyl-2-[[3-[[2-(4-propan-2-ylphenyl)-5-propyl-1,3-oxazol-4-yl]methoxymethyl]cyclohexanecarbonyl]amino]butanoic acid.

Molecular Properties

• Compound Name: (2S)-3-methyl-2-[[3-[[2-(4-propan-2-ylphenyl)-5-propyl-1,3-oxazol-4-yl]methoxymethyl]cyclohexanecarbonyl]amino]butanoic acid
• PubChem CID: 142936067
• Molecular Formula: C29H42N2O5
• Molecular Weight: 498.66 g/mol
• Exact Mass: 498.31
• IUPAC Name: (2S)-3-methyl-2-[[3-[[2-(4-propan-2-ylphenyl)-5-propyl-1,3-oxazol-4-yl]methoxymethyl]cyclohexanecarbonyl]amino]butanoic acid
• SMILES: CCCc1oc(-c2ccc(C(C)C)cc2)nc1COCC1CCCC(C(=O)N[C@H](C(=O)O)C(C)C)C1
• InChI: InChI=1S/C29H42N2O5/c1-6-8-25-24(30-28(36-25)22-13-11-21(12-14-22)18(2)3)17-35-16-20-9-7-10-23(15-20)27(32)31-26(19(4)5)29(33)34/h11-14,18-20,23,26H,6-10,15-17H2,1-5H3,(H,31,32)(H,33,34)/t20?,23?,26-/m0/s1
• InChIKey: NXLFSUVFSAYUTA-CQEMHVLCSA-N
• XLogP: 5.97
• TPSA: 101.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.66
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[[3-[[2-(4-propan-2-ylphenyl)-5-propyl-1,3-oxazol-4-yl]methoxymethyl]cyclohexanecarbonyl]amino]butanoic acid?

The IUPAC name of (2S)-3-methyl-2-[[3-[[2-(4-propan-2-ylphenyl)-5-propyl-1,3-oxazol-4-yl]methoxymethyl]cyclohexanecarbonyl]amino]butanoic acid (CID 142936067) is (2S)-3-methyl-2-[[3-[[2-(4-propan-2-ylphenyl)-5-propyl-1,3-oxazol-4-yl]methoxymethyl]cyclohexanecarbonyl]amino]butanoic acid.

What is the SMILES notation for (2S)-3-methyl-2-[[3-[[2-(4-propan-2-ylphenyl)-5-propyl-1,3-oxazol-4-yl]methoxymethyl]cyclohexanecarbonyl]amino]butanoic acid?

The canonical SMILES for (2S)-3-methyl-2-[[3-[[2-(4-propan-2-ylphenyl)-5-propyl-1,3-oxazol-4-yl]methoxymethyl]cyclohexanecarbonyl]amino]butanoic acid is CCCc1oc(-c2ccc(C(C)C)cc2)nc1COCC1CCCC(C(=O)N[C@H](C(=O)O)C(C)C)C1.

What is the InChIKey of (2S)-3-methyl-2-[[3-[[2-(4-propan-2-ylphenyl)-5-propyl-1,3-oxazol-4-yl]methoxymethyl]cyclohexanecarbonyl]amino]butanoic acid?

The InChIKey is NXLFSUVFSAYUTA-CQEMHVLCSA-N. The full InChI is InChI=1S/C29H42N2O5/c1-6-8-25-24(30-28(36-25)22-13-11-21(12-14-22)18(2)3)17-35-16-20-9-7-10-23(15-20)27(32)31-26(19(4)5)29(33)34/h11-14,18-20,23,26H,6-10,15-17H2,1-5H3,(H,31,32)(H,33,34)/t20?,23?,26-/m0/s1.

What are the key properties of (2S)-3-methyl-2-[[3-[[2-(4-propan-2-ylphenyl)-5-propyl-1,3-oxazol-4-yl]methoxymethyl]cyclohexanecarbonyl]amino]butanoic acid?

(2S)-3-methyl-2-[[3-[[2-(4-propan-2-ylphenyl)-5-propyl-1,3-oxazol-4-yl]methoxymethyl]cyclohexanecarbonyl]amino]butanoic acid has a molecular weight of 498.66 g/mol, XLogP of 5.97, 12 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-[[2-(4-propan-2-ylphenyl)-5-propyl-1,3-oxazol-4-yl]methoxymethyl]cyclohexanecarbonyl]amino]butanoic acid is sourced from PubChem (CID 142936067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).