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

C29H40N4O8 — CID 142664255

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

2-acetamidoethyl (2S)-2-[[[(2S)-1-(2-acetamidoethoxy)-3-hydroxy-1-oxopropan-2-yl]-(2-methylpropyl)carbamoyl]amino]-3-naphthalen-1-ylpropanoate (PubChem CID 142664255) has the molecular formula C29H40N4O8 and a molecular weight of 572.66 g/mol. Its IUPAC name is 2-acetamidoethyl (2S)-2-[[[(2S)-1-(2-acetamidoethoxy)-3-hydroxy-1-oxopropan-2-yl]-(2-methylpropyl)carbamoyl]amino]-3-naphthalen-1-ylpropanoate.

Molecular Properties

• Compound Name: 2-acetamidoethyl (2S)-2-[[[(2S)-1-(2-acetamidoethoxy)-3-hydroxy-1-oxopropan-2-yl]-(2-methylpropyl)carbamoyl]amino]-3-naphthalen-1-ylpropanoate
• PubChem CID: 142664255
• Molecular Formula: C29H40N4O8
• Molecular Weight: 572.66 g/mol
• Exact Mass: 572.28
• IUPAC Name: 2-acetamidoethyl (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](Cc1cccc2ccccc12)NC(=O)N(CC(C)C)[C@@H](CO)C(=O)OCCNC(C)=O
• InChI: InChI=1S/C29H40N4O8/c1-19(2)17-33(26(18-34)28(38)41-15-13-31-21(4)36)29(39)32-25(27(37)40-14-12-30-20(3)35)16-23-10-7-9-22-8-5-6-11-24(22)23/h5-11,19,25-26,34H,12-18H2,1-4H3,(H,30,35)(H,31,36)(H,32,39)/t25-,26-/m0/s1
• InChIKey: DMQHWMMJCXUUKG-UIOOFZCWSA-N
• XLogP: 1.14
• TPSA: 163.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.66
LogP ≤ 5	1.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-acetamidoethyl (2S)-2-[[[(2S)-1-(2-acetamidoethoxy)-3-hydroxy-1-oxopropan-2-yl]-(2-methylpropyl)carbamoyl]amino]-3-naphthalen-1-ylpropanoate (CID 142664255) is 2-acetamidoethyl (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 2-acetamidoethyl (2S)-2-[[[(2S)-1-(2-acetamidoethoxy)-3-hydroxy-1-oxopropan-2-yl]-(2-methylpropyl)carbamoyl]amino]-3-naphthalen-1-ylpropanoate?

The canonical SMILES for 2-acetamidoethyl (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](Cc1cccc2ccccc12)NC(=O)N(CC(C)C)[C@@H](CO)C(=O)OCCNC(C)=O.

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

The InChIKey is DMQHWMMJCXUUKG-UIOOFZCWSA-N. The full InChI is InChI=1S/C29H40N4O8/c1-19(2)17-33(26(18-34)28(38)41-15-13-31-21(4)36)29(39)32-25(27(37)40-14-12-30-20(3)35)16-23-10-7-9-22-8-5-6-11-24(22)23/h5-11,19,25-26,34H,12-18H2,1-4H3,(H,30,35)(H,31,36)(H,32,39)/t25-,26-/m0/s1.

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

2-acetamidoethyl (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 572.66 g/mol, XLogP of 1.14, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-acetamidoethyl (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 142664255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).