benzyl (2S)-2-[[[2-hydroxy-3-(2-methoxyphenoxy)-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-3-naphthalen-1-ylpropanoate

C35H38N2O7 — CID 142664234

About benzyl (2S)-2-[[[2-hydroxy-3-(2-methoxyphenoxy)-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-3-naphthalen-1-ylpropanoate

benzyl (2S)-2-[[[2-hydroxy-3-(2-methoxyphenoxy)-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-3-naphthalen-1-ylpropanoate (PubChem CID 142664234) has the molecular formula C35H38N2O7 and a molecular weight of 598.70 g/mol. Its IUPAC name is benzyl (2S)-2-[[[2-hydroxy-3-(2-methoxyphenoxy)-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-3-naphthalen-1-ylpropanoate.

Molecular Properties

• Compound Name: benzyl (2S)-2-[[[2-hydroxy-3-(2-methoxyphenoxy)-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-3-naphthalen-1-ylpropanoate
• PubChem CID: 142664234
• Molecular Formula: C35H38N2O7
• Molecular Weight: 598.70 g/mol
• Exact Mass: 598.27
• IUPAC Name: benzyl (2S)-2-[[[2-hydroxy-3-(2-methoxyphenoxy)-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-3-naphthalen-1-ylpropanoate
• SMILES: COc1ccccc1OC(=O)C(O)CN(CC(C)C)C(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)OCc1ccccc1
• InChI: InChI=1S/C35H38N2O7/c1-24(2)21-37(22-30(38)34(40)44-32-19-10-9-18-31(32)42-3)35(41)36-29(33(39)43-23-25-12-5-4-6-13-25)20-27-16-11-15-26-14-7-8-17-28(26)27/h4-19,24,29-30,38H,20-23H2,1-3H3,(H,36,41)/t29-,30?/m0/s1
• InChIKey: DWJDPQZKDGEKJN-UFXYQILXSA-N
• XLogP: 5.14
• TPSA: 114.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.70
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of benzyl (2S)-2-[[[2-hydroxy-3-(2-methoxyphenoxy)-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-3-naphthalen-1-ylpropanoate (CID 142664234) is benzyl (2S)-2-[[[2-hydroxy-3-(2-methoxyphenoxy)-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-3-naphthalen-1-ylpropanoate.

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

The canonical SMILES for benzyl (2S)-2-[[[2-hydroxy-3-(2-methoxyphenoxy)-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-3-naphthalen-1-ylpropanoate is COc1ccccc1OC(=O)C(O)CN(CC(C)C)C(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)OCc1ccccc1.

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

The InChIKey is DWJDPQZKDGEKJN-UFXYQILXSA-N. The full InChI is InChI=1S/C35H38N2O7/c1-24(2)21-37(22-30(38)34(40)44-32-19-10-9-18-31(32)42-3)35(41)36-29(33(39)43-23-25-12-5-4-6-13-25)20-27-16-11-15-26-14-7-8-17-28(26)27/h4-19,24,29-30,38H,20-23H2,1-3H3,(H,36,41)/t29-,30?/m0/s1.

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

benzyl (2S)-2-[[[2-hydroxy-3-(2-methoxyphenoxy)-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-3-naphthalen-1-ylpropanoate has a molecular weight of 598.70 g/mol, XLogP of 5.14, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-2-[[[2-hydroxy-3-(2-methoxyphenoxy)-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-3-naphthalen-1-ylpropanoate is sourced from PubChem (CID 142664234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).