(3S)-3-[3-[(2-ethoxypyrimidin-5-yl)amino]-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]phenyl]pentanoic acid

C27H38N4O5 — CID 146423370

About (3S)-3-[3-[(2-ethoxypyrimidin-5-yl)amino]-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]phenyl]pentanoic acid

(3S)-3-[3-[(2-ethoxypyrimidin-5-yl)amino]-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]phenyl]pentanoic acid (PubChem CID 146423370) has the molecular formula C27H38N4O5 and a molecular weight of 498.62 g/mol. Its IUPAC name is (3S)-3-[3-[(2-ethoxypyrimidin-5-yl)amino]-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]phenyl]pentanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[3-[(2-ethoxypyrimidin-5-yl)amino]-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]phenyl]pentanoic acid
• PubChem CID: 146423370
• Molecular Formula: C27H38N4O5
• Molecular Weight: 498.62 g/mol
• Exact Mass: 498.28
• IUPAC Name: (3S)-3-[3-[(2-ethoxypyrimidin-5-yl)amino]-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]phenyl]pentanoic acid
• SMILES: CCOc1ncc(Nc2cc([C@@H](CC)CC(=O)O)ccc2C2CCN(C(=O)OC(C)(C)C)CC2)cn1
• InChI: InChI=1S/C27H38N4O5/c1-6-18(15-24(32)33)20-8-9-22(19-10-12-31(13-11-19)26(34)36-27(3,4)5)23(14-20)30-21-16-28-25(29-17-21)35-7-2/h8-9,14,16-19,30H,6-7,10-13,15H2,1-5H3,(H,32,33)/t18-/m0/s1
• InChIKey: YQSCCAUVQYSKKW-SFHVURJKSA-N
• XLogP: 5.70
• TPSA: 113.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.62
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-[(2-ethoxypyrimidin-5-yl)amino]-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]phenyl]pentanoic acid?

The IUPAC name of (3S)-3-[3-[(2-ethoxypyrimidin-5-yl)amino]-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]phenyl]pentanoic acid (CID 146423370) is (3S)-3-[3-[(2-ethoxypyrimidin-5-yl)amino]-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]phenyl]pentanoic acid.

What is the SMILES notation for (3S)-3-[3-[(2-ethoxypyrimidin-5-yl)amino]-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]phenyl]pentanoic acid?

The canonical SMILES for (3S)-3-[3-[(2-ethoxypyrimidin-5-yl)amino]-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]phenyl]pentanoic acid is CCOc1ncc(Nc2cc([C@@H](CC)CC(=O)O)ccc2C2CCN(C(=O)OC(C)(C)C)CC2)cn1.

What is the InChIKey of (3S)-3-[3-[(2-ethoxypyrimidin-5-yl)amino]-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]phenyl]pentanoic acid?

The InChIKey is YQSCCAUVQYSKKW-SFHVURJKSA-N. The full InChI is InChI=1S/C27H38N4O5/c1-6-18(15-24(32)33)20-8-9-22(19-10-12-31(13-11-19)26(34)36-27(3,4)5)23(14-20)30-21-16-28-25(29-17-21)35-7-2/h8-9,14,16-19,30H,6-7,10-13,15H2,1-5H3,(H,32,33)/t18-/m0/s1.

What are the key properties of (3S)-3-[3-[(2-ethoxypyrimidin-5-yl)amino]-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]phenyl]pentanoic acid?

(3S)-3-[3-[(2-ethoxypyrimidin-5-yl)amino]-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]phenyl]pentanoic acid has a molecular weight of 498.62 g/mol, XLogP of 5.70, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[3-[(2-ethoxypyrimidin-5-yl)amino]-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]phenyl]pentanoic acid is sourced from PubChem (CID 146423370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).