3-[4-[5-(4-cyclohexylphenyl)pyrimidin-2-yl]phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid

C33H33N3O4 — CID 145099260

About 3-[4-[5-(4-cyclohexylphenyl)pyrimidin-2-yl]phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid

3-[4-[5-(4-cyclohexylphenyl)pyrimidin-2-yl]phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid (PubChem CID 145099260) has the molecular formula C33H33N3O4 and a molecular weight of 535.64 g/mol. Its IUPAC name is 3-[4-[5-(4-cyclohexylphenyl)pyrimidin-2-yl]phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[5-(4-cyclohexylphenyl)pyrimidin-2-yl]phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid
• PubChem CID: 145099260
• Molecular Formula: C33H33N3O4
• Molecular Weight: 535.64 g/mol
• Exact Mass: 535.25
• IUPAC Name: 3-[4-[5-(4-cyclohexylphenyl)pyrimidin-2-yl]phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid
• SMILES: O=C(NC(Cc1ccc(-c2ncc(-c3ccc(C4CCCCC4)cc3)cn2)cc1)C(=O)O)OCc1ccccc1
• InChI: InChI=1S/C33H33N3O4/c37-32(38)30(36-33(39)40-22-24-7-3-1-4-8-24)19-23-11-13-28(14-12-23)31-34-20-29(21-35-31)27-17-15-26(16-18-27)25-9-5-2-6-10-25/h1,3-4,7-8,11-18,20-21,25,30H,2,5-6,9-10,19,22H2,(H,36,39)(H,37,38)
• InChIKey: QGCGBEMCJZJIAI-UHFFFAOYSA-N
• XLogP: 6.78
• TPSA: 101.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.64
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-(4-cyclohexylphenyl)pyrimidin-2-yl]phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid?

The IUPAC name of 3-[4-[5-(4-cyclohexylphenyl)pyrimidin-2-yl]phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid (CID 145099260) is 3-[4-[5-(4-cyclohexylphenyl)pyrimidin-2-yl]phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid.

What is the SMILES notation for 3-[4-[5-(4-cyclohexylphenyl)pyrimidin-2-yl]phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid?

The canonical SMILES for 3-[4-[5-(4-cyclohexylphenyl)pyrimidin-2-yl]phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid is O=C(NC(Cc1ccc(-c2ncc(-c3ccc(C4CCCCC4)cc3)cn2)cc1)C(=O)O)OCc1ccccc1.

What is the InChIKey of 3-[4-[5-(4-cyclohexylphenyl)pyrimidin-2-yl]phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid?

The InChIKey is QGCGBEMCJZJIAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N3O4/c37-32(38)30(36-33(39)40-22-24-7-3-1-4-8-24)19-23-11-13-28(14-12-23)31-34-20-29(21-35-31)27-17-15-26(16-18-27)25-9-5-2-6-10-25/h1,3-4,7-8,11-18,20-21,25,30H,2,5-6,9-10,19,22H2,(H,36,39)(H,37,38).

What are the key properties of 3-[4-[5-(4-cyclohexylphenyl)pyrimidin-2-yl]phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid?

3-[4-[5-(4-cyclohexylphenyl)pyrimidin-2-yl]phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid has a molecular weight of 535.64 g/mol, XLogP of 6.78, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[5-(4-cyclohexylphenyl)pyrimidin-2-yl]phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 145099260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).