(2S)-2-[[[(2S)-2-hydroxy-3-(2-methoxyphenoxy)-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoic acid

C30H34N2O7 — CID 70255847

About (2S)-2-[[[(2S)-2-hydroxy-3-(2-methoxyphenoxy)-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoic acid

(2S)-2-[[[(2S)-2-hydroxy-3-(2-methoxyphenoxy)-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoic acid (PubChem CID 70255847) has the molecular formula C30H34N2O7 and a molecular weight of 534.61 g/mol. Its IUPAC name is (2S)-2-[[[(2S)-2-hydroxy-3-(2-methoxyphenoxy)-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[[(2S)-2-hydroxy-3-(2-methoxyphenoxy)-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoic acid
• PubChem CID: 70255847
• Molecular Formula: C30H34N2O7
• Molecular Weight: 534.61 g/mol
• Exact Mass: 534.24
• IUPAC Name: (2S)-2-[[[(2S)-2-hydroxy-3-(2-methoxyphenoxy)-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoic acid
• SMILES: COc1ccccc1OC(=O)[C@@H](O)CN(CC(C)C)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O
• InChI: InChI=1S/C30H34N2O7/c1-20(2)18-32(19-25(33)29(36)39-27-12-8-7-11-26(27)38-3)30(37)31-24(28(34)35)17-21-13-15-23(16-14-21)22-9-5-4-6-10-22/h4-16,20,24-25,33H,17-19H2,1-3H3,(H,31,37)(H,34,35)/t24-,25-/m0/s1
• InChIKey: KSDAUQAZIQVBPH-DQEYMECFSA-N
• XLogP: 3.99
• TPSA: 125.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.61
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[[[(2S)-2-hydroxy-3-(2-methoxyphenoxy)-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoic acid (CID 70255847) is (2S)-2-[[[(2S)-2-hydroxy-3-(2-methoxyphenoxy)-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoic acid.

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

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

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

The InChIKey is KSDAUQAZIQVBPH-DQEYMECFSA-N. The full InChI is InChI=1S/C30H34N2O7/c1-20(2)18-32(19-25(33)29(36)39-27-12-8-7-11-26(27)38-3)30(37)31-24(28(34)35)17-21-13-15-23(16-14-21)22-9-5-4-6-10-22/h4-16,20,24-25,33H,17-19H2,1-3H3,(H,31,37)(H,34,35)/t24-,25-/m0/s1.

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

(2S)-2-[[[(2S)-2-hydroxy-3-(2-methoxyphenoxy)-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoic acid has a molecular weight of 534.61 g/mol, XLogP of 3.99, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[[(2S)-2-hydroxy-3-(2-methoxyphenoxy)-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoic acid is sourced from PubChem (CID 70255847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).