(3S)-3-(4-chlorophenyl)-3-[[2-(4-ethylphenoxy)acetyl]amino]propanoic acid

C₁₉H₂₀ClNO₄ — CID 7045114

About (3S)-3-(4-chlorophenyl)-3-[[2-(4-ethylphenoxy)acetyl]amino]propanoic acid

(3S)-3-(4-chlorophenyl)-3-[[2-(4-ethylphenoxy)acetyl]amino]propanoic acid (PubChem CID 7045114) has the molecular formula C₁₉H₂₀ClNO₄ and a molecular weight of 361.83 g/mol. Its IUPAC name is (3S)-3-(4-chlorophenyl)-3-[[2-(4-ethylphenoxy)acetyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (3S)-3-(4-chlorophenyl)-3-[[2-(4-ethylphenoxy)acetyl]amino]propanoic acid
• PubChem CID: 7045114
• Molecular Formula: C₁₉H₂₀ClNO₄
• Molecular Weight: 361.83 g/mol
• Exact Mass: 361.11
• IUPAC Name: (3S)-3-(4-chlorophenyl)-3-[[2-(4-ethylphenoxy)acetyl]amino]propanoic acid
• SMILES: CCc1ccc(OCC(=O)N[C@@H](CC(=O)O)c2ccc(Cl)cc2)cc1
• InChI: InChI=1S/C19H20ClNO4/c1-2-13-3-9-16(10-4-13)25-12-18(22)21-17(11-19(23)24)14-5-7-15(20)8-6-14/h3-10,17H,2,11-12H2,1H3,(H,21,22)(H,23,24)/t17-/m0/s1
• InChIKey: ITISSYCYPZDLSB-KRWDZBQOSA-N
• XLogP: 3.61
• TPSA: 75.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	361.83
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-chlorophenyl)-3-[[2-(4-ethylphenoxy)acetyl]amino]propanoic acid?

The IUPAC name of (3S)-3-(4-chlorophenyl)-3-[[2-(4-ethylphenoxy)acetyl]amino]propanoic acid (CID 7045114) is (3S)-3-(4-chlorophenyl)-3-[[2-(4-ethylphenoxy)acetyl]amino]propanoic acid.

What is the SMILES notation for (3S)-3-(4-chlorophenyl)-3-[[2-(4-ethylphenoxy)acetyl]amino]propanoic acid?

The canonical SMILES for (3S)-3-(4-chlorophenyl)-3-[[2-(4-ethylphenoxy)acetyl]amino]propanoic acid is CCc1ccc(OCC(=O)N[C@@H](CC(=O)O)c2ccc(Cl)cc2)cc1.

What is the InChIKey of (3S)-3-(4-chlorophenyl)-3-[[2-(4-ethylphenoxy)acetyl]amino]propanoic acid?

The InChIKey is ITISSYCYPZDLSB-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H20ClNO4/c1-2-13-3-9-16(10-4-13)25-12-18(22)21-17(11-19(23)24)14-5-7-15(20)8-6-14/h3-10,17H,2,11-12H2,1H3,(H,21,22)(H,23,24)/t17-/m0/s1.

What are the key properties of (3S)-3-(4-chlorophenyl)-3-[[2-(4-ethylphenoxy)acetyl]amino]propanoic acid?

(3S)-3-(4-chlorophenyl)-3-[[2-(4-ethylphenoxy)acetyl]amino]propanoic acid has a molecular weight of 361.83 g/mol, XLogP of 3.61, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-(4-chlorophenyl)-3-[[2-(4-ethylphenoxy)acetyl]amino]propanoic acid is sourced from PubChem (CID 7045114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 7045114 — identifiers, structure, computed properties (public domain)

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