(2S)-2-[[[2-(2-methoxyphenoxy)carbonyl-5-methylhexyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoic acid

C35H44N2O6 — CID 54136627

About (2S)-2-[[[2-(2-methoxyphenoxy)carbonyl-5-methylhexyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoic acid

(2S)-2-[[[2-(2-methoxyphenoxy)carbonyl-5-methylhexyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoic acid (PubChem CID 54136627) has the molecular formula C35H44N2O6 and a molecular weight of 588.75 g/mol. Its IUPAC name is (2S)-2-[[[2-(2-methoxyphenoxy)carbonyl-5-methylhexyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[[2-(2-methoxyphenoxy)carbonyl-5-methylhexyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoic acid
• PubChem CID: 54136627
• Molecular Formula: C35H44N2O6
• Molecular Weight: 588.75 g/mol
• Exact Mass: 588.32
• IUPAC Name: (2S)-2-[[[2-(2-methoxyphenoxy)carbonyl-5-methylhexyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoic acid
• SMILES: COc1ccccc1OC(=O)C(CCC(C)C)CN(CC(C)C)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O
• InChI: InChI=1S/C35H44N2O6/c1-24(2)15-18-29(34(40)43-32-14-10-9-13-31(32)42-5)23-37(22-25(3)4)35(41)36-30(33(38)39)21-26-16-19-28(20-17-26)27-11-7-6-8-12-27/h6-14,16-17,19-20,24-25,29-30H,15,18,21-23H2,1-5H3,(H,36,41)(H,38,39)/t29?,30-/m0/s1
• InChIKey: NYEAWGQGFFRHPR-ZSXSBBPPSA-N
• XLogP: 6.68
• TPSA: 105.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.75
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[[2-(2-methoxyphenoxy)carbonyl-5-methylhexyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoic acid?

The IUPAC name of (2S)-2-[[[2-(2-methoxyphenoxy)carbonyl-5-methylhexyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoic acid (CID 54136627) is (2S)-2-[[[2-(2-methoxyphenoxy)carbonyl-5-methylhexyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoic acid.

What is the SMILES notation for (2S)-2-[[[2-(2-methoxyphenoxy)carbonyl-5-methylhexyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoic acid?

The canonical SMILES for (2S)-2-[[[2-(2-methoxyphenoxy)carbonyl-5-methylhexyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoic acid is COc1ccccc1OC(=O)C(CCC(C)C)CN(CC(C)C)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O.

What is the InChIKey of (2S)-2-[[[2-(2-methoxyphenoxy)carbonyl-5-methylhexyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoic acid?

The InChIKey is NYEAWGQGFFRHPR-ZSXSBBPPSA-N. The full InChI is InChI=1S/C35H44N2O6/c1-24(2)15-18-29(34(40)43-32-14-10-9-13-31(32)42-5)23-37(22-25(3)4)35(41)36-30(33(38)39)21-26-16-19-28(20-17-26)27-11-7-6-8-12-27/h6-14,16-17,19-20,24-25,29-30H,15,18,21-23H2,1-5H3,(H,36,41)(H,38,39)/t29?,30-/m0/s1.

What are the key properties of (2S)-2-[[[2-(2-methoxyphenoxy)carbonyl-5-methylhexyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoic acid?

(2S)-2-[[[2-(2-methoxyphenoxy)carbonyl-5-methylhexyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoic acid has a molecular weight of 588.75 g/mol, XLogP of 6.68, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[[2-(2-methoxyphenoxy)carbonyl-5-methylhexyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoic acid is sourced from PubChem (CID 54136627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).