benzyl (2S)-2-[[[(2S)-1-(2-acetamidoethoxy)-3-hydroxy-1-oxopropan-2-yl]-(2-methylpropyl)carbamoyl]amino]-3-naphthalen-1-ylpropanoate

C32H39N3O7 — CID 142664270

About benzyl (2S)-2-[[[(2S)-1-(2-acetamidoethoxy)-3-hydroxy-1-oxopropan-2-yl]-(2-methylpropyl)carbamoyl]amino]-3-naphthalen-1-ylpropanoate

benzyl (2S)-2-[[[(2S)-1-(2-acetamidoethoxy)-3-hydroxy-1-oxopropan-2-yl]-(2-methylpropyl)carbamoyl]amino]-3-naphthalen-1-ylpropanoate (PubChem CID 142664270) has the molecular formula C32H39N3O7 and a molecular weight of 577.68 g/mol. Its IUPAC name is benzyl (2S)-2-[[[(2S)-1-(2-acetamidoethoxy)-3-hydroxy-1-oxopropan-2-yl]-(2-methylpropyl)carbamoyl]amino]-3-naphthalen-1-ylpropanoate.

Molecular Properties

• Compound Name: benzyl (2S)-2-[[[(2S)-1-(2-acetamidoethoxy)-3-hydroxy-1-oxopropan-2-yl]-(2-methylpropyl)carbamoyl]amino]-3-naphthalen-1-ylpropanoate
• PubChem CID: 142664270
• Molecular Formula: C32H39N3O7
• Molecular Weight: 577.68 g/mol
• Exact Mass: 577.28
• IUPAC Name: benzyl (2S)-2-[[[(2S)-1-(2-acetamidoethoxy)-3-hydroxy-1-oxopropan-2-yl]-(2-methylpropyl)carbamoyl]amino]-3-naphthalen-1-ylpropanoate
• SMILES: CC(=O)NCCOC(=O)[C@H](CO)N(CC(C)C)C(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)OCc1ccccc1
• InChI: InChI=1S/C32H39N3O7/c1-22(2)19-35(29(20-36)31(39)41-17-16-33-23(3)37)32(40)34-28(30(38)42-21-24-10-5-4-6-11-24)18-26-14-9-13-25-12-7-8-15-27(25)26/h4-15,22,28-29,36H,16-21H2,1-3H3,(H,33,37)(H,34,40)/t28-,29-/m0/s1
• InChIKey: KMCRZOCSIDOBNX-VMPREFPWSA-N
• XLogP: 3.20
• TPSA: 134.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.68
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[[(2S)-1-(2-acetamidoethoxy)-3-hydroxy-1-oxopropan-2-yl]-(2-methylpropyl)carbamoyl]amino]-3-naphthalen-1-ylpropanoate?

The IUPAC name of benzyl (2S)-2-[[[(2S)-1-(2-acetamidoethoxy)-3-hydroxy-1-oxopropan-2-yl]-(2-methylpropyl)carbamoyl]amino]-3-naphthalen-1-ylpropanoate (CID 142664270) is benzyl (2S)-2-[[[(2S)-1-(2-acetamidoethoxy)-3-hydroxy-1-oxopropan-2-yl]-(2-methylpropyl)carbamoyl]amino]-3-naphthalen-1-ylpropanoate.

What is the SMILES notation for benzyl (2S)-2-[[[(2S)-1-(2-acetamidoethoxy)-3-hydroxy-1-oxopropan-2-yl]-(2-methylpropyl)carbamoyl]amino]-3-naphthalen-1-ylpropanoate?

The canonical SMILES for benzyl (2S)-2-[[[(2S)-1-(2-acetamidoethoxy)-3-hydroxy-1-oxopropan-2-yl]-(2-methylpropyl)carbamoyl]amino]-3-naphthalen-1-ylpropanoate is CC(=O)NCCOC(=O)[C@H](CO)N(CC(C)C)C(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)OCc1ccccc1.

What is the InChIKey of benzyl (2S)-2-[[[(2S)-1-(2-acetamidoethoxy)-3-hydroxy-1-oxopropan-2-yl]-(2-methylpropyl)carbamoyl]amino]-3-naphthalen-1-ylpropanoate?

The InChIKey is KMCRZOCSIDOBNX-VMPREFPWSA-N. The full InChI is InChI=1S/C32H39N3O7/c1-22(2)19-35(29(20-36)31(39)41-17-16-33-23(3)37)32(40)34-28(30(38)42-21-24-10-5-4-6-11-24)18-26-14-9-13-25-12-7-8-15-27(25)26/h4-15,22,28-29,36H,16-21H2,1-3H3,(H,33,37)(H,34,40)/t28-,29-/m0/s1.

What are the key properties of benzyl (2S)-2-[[[(2S)-1-(2-acetamidoethoxy)-3-hydroxy-1-oxopropan-2-yl]-(2-methylpropyl)carbamoyl]amino]-3-naphthalen-1-ylpropanoate?

benzyl (2S)-2-[[[(2S)-1-(2-acetamidoethoxy)-3-hydroxy-1-oxopropan-2-yl]-(2-methylpropyl)carbamoyl]amino]-3-naphthalen-1-ylpropanoate has a molecular weight of 577.68 g/mol, XLogP of 3.20, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-2-[[[(2S)-1-(2-acetamidoethoxy)-3-hydroxy-1-oxopropan-2-yl]-(2-methylpropyl)carbamoyl]amino]-3-naphthalen-1-ylpropanoate is sourced from PubChem (CID 142664270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).