4-[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]phenyl]-N-(2-phenylethyl)butanamide;phosphoric acid

C30H39N4O8P — CID 70443321

About 4-[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]phenyl]-N-(2-phenylethyl)butanamide;phosphoric acid

4-[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]phenyl]-N-(2-phenylethyl)butanamide;phosphoric acid (PubChem CID 70443321) has the molecular formula C30H39N4O8P and a molecular weight of 614.64 g/mol. Its IUPAC name is 4-[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]phenyl]-N-(2-phenylethyl)butanamide;phosphoric acid.

Molecular Properties

• Compound Name: 4-[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]phenyl]-N-(2-phenylethyl)butanamide;phosphoric acid
• PubChem CID: 70443321
• Molecular Formula: C30H39N4O8P
• Molecular Weight: 614.64 g/mol
• Exact Mass: 614.25
• IUPAC Name: 4-[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]phenyl]-N-(2-phenylethyl)butanamide;phosphoric acid
• SMILES: C[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)Nc1ccccc1CCCC(=O)NCCc1ccccc1.O=P(O)(O)O
• InChI: InChI=1S/C30H36N4O4.H3O4P/c1-21(33-30(38)26(31)20-23-14-16-25(35)17-15-23)29(37)34-27-12-6-5-10-24(27)11-7-13-28(36)32-19-18-22-8-3-2-4-9-22;1-5(2,3)4/h2-6,8-10,12,14-17,21,26,35H,7,11,13,18-20,31H2,1H3,(H,32,36)(H,33,38)(H,34,37);(H3,1,2,3,4)/t21-,26-;/m0./s1
• InChIKey: BEURMXLKMZMPMO-SCFGKSIXSA-N
• XLogP: 2.16
• TPSA: 211.31 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.64
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]phenyl]-N-(2-phenylethyl)butanamide;phosphoric acid?

The IUPAC name of 4-[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]phenyl]-N-(2-phenylethyl)butanamide;phosphoric acid (CID 70443321) is 4-[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]phenyl]-N-(2-phenylethyl)butanamide;phosphoric acid.

What is the SMILES notation for 4-[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]phenyl]-N-(2-phenylethyl)butanamide;phosphoric acid?

The canonical SMILES for 4-[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]phenyl]-N-(2-phenylethyl)butanamide;phosphoric acid is C[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)Nc1ccccc1CCCC(=O)NCCc1ccccc1.O=P(O)(O)O.

What is the InChIKey of 4-[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]phenyl]-N-(2-phenylethyl)butanamide;phosphoric acid?

The InChIKey is BEURMXLKMZMPMO-SCFGKSIXSA-N. The full InChI is InChI=1S/C30H36N4O4.H3O4P/c1-21(33-30(38)26(31)20-23-14-16-25(35)17-15-23)29(37)34-27-12-6-5-10-24(27)11-7-13-28(36)32-19-18-22-8-3-2-4-9-22;1-5(2,3)4/h2-6,8-10,12,14-17,21,26,35H,7,11,13,18-20,31H2,1H3,(H,32,36)(H,33,38)(H,34,37);(H3,1,2,3,4)/t21-,26-;/m0./s1.

What are the key properties of 4-[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]phenyl]-N-(2-phenylethyl)butanamide;phosphoric acid?

4-[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]phenyl]-N-(2-phenylethyl)butanamide;phosphoric acid has a molecular weight of 614.64 g/mol, XLogP of 2.16, 13 rotatable bonds, 8 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]phenyl]-N-(2-phenylethyl)butanamide;phosphoric acid is sourced from PubChem (CID 70443321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).