2-[[2-[[(2S,4S)-1-(4-tert-butylphenyl)-2-methylpiperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetic acid

C25H34N4O4 — CID 58257680

About 2-[[2-[[(2S,4S)-1-(4-tert-butylphenyl)-2-methylpiperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetic acid

2-[[2-[[(2S,4S)-1-(4-tert-butylphenyl)-2-methylpiperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetic acid (PubChem CID 58257680) has the molecular formula C25H34N4O4 and a molecular weight of 454.57 g/mol. Its IUPAC name is 2-[[2-[[(2S,4S)-1-(4-tert-butylphenyl)-2-methylpiperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[2-[[(2S,4S)-1-(4-tert-butylphenyl)-2-methylpiperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetic acid
• PubChem CID: 58257680
• Molecular Formula: C25H34N4O4
• Molecular Weight: 454.57 g/mol
• Exact Mass: 454.26
• IUPAC Name: 2-[[2-[[(2S,4S)-1-(4-tert-butylphenyl)-2-methylpiperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetic acid
• SMILES: Cc1nc(C[C@H]2CCN(c3ccc(C(C)(C)C)cc3)[C@@H](C)C2)nc(C(=O)NCC(=O)O)c1O
• InChI: InChI=1S/C25H34N4O4/c1-15-12-17(10-11-29(15)19-8-6-18(7-9-19)25(3,4)5)13-20-27-16(2)23(32)22(28-20)24(33)26-14-21(30)31/h6-9,15,17,32H,10-14H2,1-5H3,(H,26,33)(H,30,31)/t15-,17-/m0/s1
• InChIKey: SLQUCOAGACFERH-RDJZCZTQSA-N
• XLogP: 3.45
• TPSA: 115.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.57
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[(2S,4S)-1-(4-tert-butylphenyl)-2-methylpiperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetic acid?

The IUPAC name of 2-[[2-[[(2S,4S)-1-(4-tert-butylphenyl)-2-methylpiperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetic acid (CID 58257680) is 2-[[2-[[(2S,4S)-1-(4-tert-butylphenyl)-2-methylpiperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetic acid.

What is the SMILES notation for 2-[[2-[[(2S,4S)-1-(4-tert-butylphenyl)-2-methylpiperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetic acid?

The canonical SMILES for 2-[[2-[[(2S,4S)-1-(4-tert-butylphenyl)-2-methylpiperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetic acid is Cc1nc(C[C@H]2CCN(c3ccc(C(C)(C)C)cc3)[C@@H](C)C2)nc(C(=O)NCC(=O)O)c1O.

What is the InChIKey of 2-[[2-[[(2S,4S)-1-(4-tert-butylphenyl)-2-methylpiperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetic acid?

The InChIKey is SLQUCOAGACFERH-RDJZCZTQSA-N. The full InChI is InChI=1S/C25H34N4O4/c1-15-12-17(10-11-29(15)19-8-6-18(7-9-19)25(3,4)5)13-20-27-16(2)23(32)22(28-20)24(33)26-14-21(30)31/h6-9,15,17,32H,10-14H2,1-5H3,(H,26,33)(H,30,31)/t15-,17-/m0/s1.

What are the key properties of 2-[[2-[[(2S,4S)-1-(4-tert-butylphenyl)-2-methylpiperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetic acid?

2-[[2-[[(2S,4S)-1-(4-tert-butylphenyl)-2-methylpiperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetic acid has a molecular weight of 454.57 g/mol, XLogP of 3.45, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[(2S,4S)-1-(4-tert-butylphenyl)-2-methylpiperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetic acid is sourced from PubChem (CID 58257680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).