(2S)-2-[[(2S)-3-(4-acetamidophenyl)-2-[(4-methylbenzoyl)amino]propanoyl]amino]-3-(4-acetyloxyphenyl)propanoic acid

C30H31N3O7 — CID 141124203

About (2S)-2-[[(2S)-3-(4-acetamidophenyl)-2-[(4-methylbenzoyl)amino]propanoyl]amino]-3-(4-acetyloxyphenyl)propanoic acid

(2S)-2-[[(2S)-3-(4-acetamidophenyl)-2-[(4-methylbenzoyl)amino]propanoyl]amino]-3-(4-acetyloxyphenyl)propanoic acid (PubChem CID 141124203) has the molecular formula C30H31N3O7 and a molecular weight of 545.59 g/mol. Its IUPAC name is (2S)-2-[[(2S)-3-(4-acetamidophenyl)-2-[(4-methylbenzoyl)amino]propanoyl]amino]-3-(4-acetyloxyphenyl)propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-3-(4-acetamidophenyl)-2-[(4-methylbenzoyl)amino]propanoyl]amino]-3-(4-acetyloxyphenyl)propanoic acid
• PubChem CID: 141124203
• Molecular Formula: C30H31N3O7
• Molecular Weight: 545.59 g/mol
• Exact Mass: 545.22
• IUPAC Name: (2S)-2-[[(2S)-3-(4-acetamidophenyl)-2-[(4-methylbenzoyl)amino]propanoyl]amino]-3-(4-acetyloxyphenyl)propanoic acid
• SMILES: CC(=O)Nc1ccc(C[C@H](NC(=O)c2ccc(C)cc2)C(=O)N[C@@H](Cc2ccc(OC(C)=O)cc2)C(=O)O)cc1
• InChI: InChI=1S/C30H31N3O7/c1-18-4-10-23(11-5-18)28(36)32-26(16-21-6-12-24(13-7-21)31-19(2)34)29(37)33-27(30(38)39)17-22-8-14-25(15-9-22)40-20(3)35/h4-15,26-27H,16-17H2,1-3H3,(H,31,34)(H,32,36)(H,33,37)(H,38,39)/t26-,27-/m0/s1
• InChIKey: YJDILORZNFITFL-SVBPBHIXSA-N
• XLogP: 3.03
• TPSA: 150.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.59
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	4
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)-3-(4-acetamidophenyl)-2-[(4-methylbenzoyl)amino]propanoyl]amino]-3-(4-acetyloxyphenyl)propanoic acid?

The IUPAC name of (2S)-2-[[(2S)-3-(4-acetamidophenyl)-2-[(4-methylbenzoyl)amino]propanoyl]amino]-3-(4-acetyloxyphenyl)propanoic acid (CID 141124203) is (2S)-2-[[(2S)-3-(4-acetamidophenyl)-2-[(4-methylbenzoyl)amino]propanoyl]amino]-3-(4-acetyloxyphenyl)propanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-3-(4-acetamidophenyl)-2-[(4-methylbenzoyl)amino]propanoyl]amino]-3-(4-acetyloxyphenyl)propanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-3-(4-acetamidophenyl)-2-[(4-methylbenzoyl)amino]propanoyl]amino]-3-(4-acetyloxyphenyl)propanoic acid is CC(=O)Nc1ccc(C[C@H](NC(=O)c2ccc(C)cc2)C(=O)N[C@@H](Cc2ccc(OC(C)=O)cc2)C(=O)O)cc1.

What is the InChIKey of (2S)-2-[[(2S)-3-(4-acetamidophenyl)-2-[(4-methylbenzoyl)amino]propanoyl]amino]-3-(4-acetyloxyphenyl)propanoic acid?

The InChIKey is YJDILORZNFITFL-SVBPBHIXSA-N. The full InChI is InChI=1S/C30H31N3O7/c1-18-4-10-23(11-5-18)28(36)32-26(16-21-6-12-24(13-7-21)31-19(2)34)29(37)33-27(30(38)39)17-22-8-14-25(15-9-22)40-20(3)35/h4-15,26-27H,16-17H2,1-3H3,(H,31,34)(H,32,36)(H,33,37)(H,38,39)/t26-,27-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-3-(4-acetamidophenyl)-2-[(4-methylbenzoyl)amino]propanoyl]amino]-3-(4-acetyloxyphenyl)propanoic acid?

(2S)-2-[[(2S)-3-(4-acetamidophenyl)-2-[(4-methylbenzoyl)amino]propanoyl]amino]-3-(4-acetyloxyphenyl)propanoic acid has a molecular weight of 545.59 g/mol, XLogP of 3.03, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-3-(4-acetamidophenyl)-2-[(4-methylbenzoyl)amino]propanoyl]amino]-3-(4-acetyloxyphenyl)propanoic acid is sourced from PubChem (CID 141124203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).