(2S)-2-amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid;(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid

C26H30N6O6 — CID 67241796

About (2S)-2-amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid;(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid

(2S)-2-amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid;(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 67241796) has the molecular formula C26H30N6O6 and a molecular weight of 522.56 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid;(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid;(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid
• PubChem CID: 67241796
• Molecular Formula: C26H30N6O6
• Molecular Weight: 522.56 g/mol
• Exact Mass: 522.22
• IUPAC Name: (2S)-2-amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid;(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid
• SMILES: N[C@@H](Cc1ccc(OC(=O)[C@@H](N)Cc2c[nH]c3ccccc23)cc1)C(=O)O.N[C@@H](Cc1cnc[nH]1)C(=O)O
• InChI: InChI=1S/C20H21N3O4.C6H9N3O2/c21-16(19(24)25)9-12-5-7-14(8-6-12)27-20(26)17(22)10-13-11-23-18-4-2-1-3-15(13)18;7-5(6(10)11)1-4-2-8-3-9-4/h1-8,11,16-17,23H,9-10,21-22H2,(H,24,25);2-3,5H,1,7H2,(H,8,9)(H,10,11)/t16-,17-;5-/m00/s1
• InChIKey: UHSCTDPUMFQALO-PVETZLOYSA-N
• XLogP: 0.96
• TPSA: 223.43 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.56
LogP ≤ 5	0.96
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid;(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid?

The IUPAC name of (2S)-2-amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid;(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid (CID 67241796) is (2S)-2-amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid;(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid.

What is the SMILES notation for (2S)-2-amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid;(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid?

The canonical SMILES for (2S)-2-amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid;(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid is N[C@@H](Cc1ccc(OC(=O)[C@@H](N)Cc2c[nH]c3ccccc23)cc1)C(=O)O.N[C@@H](Cc1cnc[nH]1)C(=O)O.

What is the InChIKey of (2S)-2-amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid;(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid?

The InChIKey is UHSCTDPUMFQALO-PVETZLOYSA-N. The full InChI is InChI=1S/C20H21N3O4.C6H9N3O2/c21-16(19(24)25)9-12-5-7-14(8-6-12)27-20(26)17(22)10-13-11-23-18-4-2-1-3-15(13)18;7-5(6(10)11)1-4-2-8-3-9-4/h1-8,11,16-17,23H,9-10,21-22H2,(H,24,25);2-3,5H,1,7H2,(H,8,9)(H,10,11)/t16-,17-;5-/m00/s1.

What are the key properties of (2S)-2-amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid;(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid?

(2S)-2-amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid;(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 522.56 g/mol, XLogP of 0.96, 10 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid;(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 67241796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).