(2S)-2-amino-3-[4-[4-[(6-methyl-2-phenyl-5-prop-2-enylpyrimidin-4-yl)amino]benzoyl]oxyphenyl]propanoic acid

C30H28N4O4 — CID 129051937

About (2S)-2-amino-3-[4-[4-[(6-methyl-2-phenyl-5-prop-2-enylpyrimidin-4-yl)amino]benzoyl]oxyphenyl]propanoic acid

(2S)-2-amino-3-[4-[4-[(6-methyl-2-phenyl-5-prop-2-enylpyrimidin-4-yl)amino]benzoyl]oxyphenyl]propanoic acid (PubChem CID 129051937) has the molecular formula C30H28N4O4 and a molecular weight of 508.58 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-[4-[(6-methyl-2-phenyl-5-prop-2-enylpyrimidin-4-yl)amino]benzoyl]oxyphenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[4-[4-[(6-methyl-2-phenyl-5-prop-2-enylpyrimidin-4-yl)amino]benzoyl]oxyphenyl]propanoic acid
• PubChem CID: 129051937
• Molecular Formula: C30H28N4O4
• Molecular Weight: 508.58 g/mol
• Exact Mass: 508.21
• IUPAC Name: (2S)-2-amino-3-[4-[4-[(6-methyl-2-phenyl-5-prop-2-enylpyrimidin-4-yl)amino]benzoyl]oxyphenyl]propanoic acid
• SMILES: C=CCc1c(C)nc(-c2ccccc2)nc1Nc1ccc(C(=O)Oc2ccc(C[C@H](N)C(=O)O)cc2)cc1
• InChI: InChI=1S/C30H28N4O4/c1-3-7-25-19(2)32-27(21-8-5-4-6-9-21)34-28(25)33-23-14-12-22(13-15-23)30(37)38-24-16-10-20(11-17-24)18-26(31)29(35)36/h3-6,8-17,26H,1,7,18,31H2,2H3,(H,35,36)(H,32,33,34)/t26-/m0/s1
• InChIKey: IMCFTPLYJBKBHQ-SANMLTNESA-N
• XLogP: 5.10
• TPSA: 127.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.58
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[4-[4-[(6-methyl-2-phenyl-5-prop-2-enylpyrimidin-4-yl)amino]benzoyl]oxyphenyl]propanoic acid?

The IUPAC name of (2S)-2-amino-3-[4-[4-[(6-methyl-2-phenyl-5-prop-2-enylpyrimidin-4-yl)amino]benzoyl]oxyphenyl]propanoic acid (CID 129051937) is (2S)-2-amino-3-[4-[4-[(6-methyl-2-phenyl-5-prop-2-enylpyrimidin-4-yl)amino]benzoyl]oxyphenyl]propanoic acid.

What is the SMILES notation for (2S)-2-amino-3-[4-[4-[(6-methyl-2-phenyl-5-prop-2-enylpyrimidin-4-yl)amino]benzoyl]oxyphenyl]propanoic acid?

The canonical SMILES for (2S)-2-amino-3-[4-[4-[(6-methyl-2-phenyl-5-prop-2-enylpyrimidin-4-yl)amino]benzoyl]oxyphenyl]propanoic acid is C=CCc1c(C)nc(-c2ccccc2)nc1Nc1ccc(C(=O)Oc2ccc(C[C@H](N)C(=O)O)cc2)cc1.

What is the InChIKey of (2S)-2-amino-3-[4-[4-[(6-methyl-2-phenyl-5-prop-2-enylpyrimidin-4-yl)amino]benzoyl]oxyphenyl]propanoic acid?

The InChIKey is IMCFTPLYJBKBHQ-SANMLTNESA-N. The full InChI is InChI=1S/C30H28N4O4/c1-3-7-25-19(2)32-27(21-8-5-4-6-9-21)34-28(25)33-23-14-12-22(13-15-23)30(37)38-24-16-10-20(11-17-24)18-26(31)29(35)36/h3-6,8-17,26H,1,7,18,31H2,2H3,(H,35,36)(H,32,33,34)/t26-/m0/s1.

What are the key properties of (2S)-2-amino-3-[4-[4-[(6-methyl-2-phenyl-5-prop-2-enylpyrimidin-4-yl)amino]benzoyl]oxyphenyl]propanoic acid?

(2S)-2-amino-3-[4-[4-[(6-methyl-2-phenyl-5-prop-2-enylpyrimidin-4-yl)amino]benzoyl]oxyphenyl]propanoic acid has a molecular weight of 508.58 g/mol, XLogP of 5.10, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-3-[4-[4-[(6-methyl-2-phenyl-5-prop-2-enylpyrimidin-4-yl)amino]benzoyl]oxyphenyl]propanoic acid is sourced from PubChem (CID 129051937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).