[(2S,3R)-4-naphthalen-2-yl-3-phenylbutan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate

C30H30N2O5 — CID 121462863

About [(2S,3R)-4-naphthalen-2-yl-3-phenylbutan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate

[(2S,3R)-4-naphthalen-2-yl-3-phenylbutan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate (PubChem CID 121462863) has the molecular formula C30H30N2O5 and a molecular weight of 498.58 g/mol. Its IUPAC name is [(2S,3R)-4-naphthalen-2-yl-3-phenylbutan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate.

Molecular Properties

• Compound Name: [(2S,3R)-4-naphthalen-2-yl-3-phenylbutan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
• PubChem CID: 121462863
• Molecular Formula: C30H30N2O5
• Molecular Weight: 498.58 g/mol
• Exact Mass: 498.22
• IUPAC Name: [(2S,3R)-4-naphthalen-2-yl-3-phenylbutan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
• SMILES: COc1ccnc(C(=O)N[C@@H](C)C(=O)O[C@@H](C)[C@H](Cc2ccc3ccccc3c2)c2ccccc2)c1O
• InChI: InChI=1S/C30H30N2O5/c1-19(32-29(34)27-28(33)26(36-3)15-16-31-27)30(35)37-20(2)25(23-10-5-4-6-11-23)18-21-13-14-22-9-7-8-12-24(22)17-21/h4-17,19-20,25,33H,18H2,1-3H3,(H,32,34)/t19-,20-,25-/m0/s1
• InChIKey: VYDJMBIRXDBKQR-RLSLOFABSA-N
• XLogP: 5.03
• TPSA: 97.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.58
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-4-naphthalen-2-yl-3-phenylbutan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate?

The IUPAC name of [(2S,3R)-4-naphthalen-2-yl-3-phenylbutan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate (CID 121462863) is [(2S,3R)-4-naphthalen-2-yl-3-phenylbutan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate.

What is the SMILES notation for [(2S,3R)-4-naphthalen-2-yl-3-phenylbutan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate?

The canonical SMILES for [(2S,3R)-4-naphthalen-2-yl-3-phenylbutan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate is COc1ccnc(C(=O)N[C@@H](C)C(=O)O[C@@H](C)[C@H](Cc2ccc3ccccc3c2)c2ccccc2)c1O.

What is the InChIKey of [(2S,3R)-4-naphthalen-2-yl-3-phenylbutan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate?

The InChIKey is VYDJMBIRXDBKQR-RLSLOFABSA-N. The full InChI is InChI=1S/C30H30N2O5/c1-19(32-29(34)27-28(33)26(36-3)15-16-31-27)30(35)37-20(2)25(23-10-5-4-6-11-23)18-21-13-14-22-9-7-8-12-24(22)17-21/h4-17,19-20,25,33H,18H2,1-3H3,(H,32,34)/t19-,20-,25-/m0/s1.

What are the key properties of [(2S,3R)-4-naphthalen-2-yl-3-phenylbutan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate?

[(2S,3R)-4-naphthalen-2-yl-3-phenylbutan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate has a molecular weight of 498.58 g/mol, XLogP of 5.03, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R)-4-naphthalen-2-yl-3-phenylbutan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate is sourced from PubChem (CID 121462863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).