(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[2-[[(2S)-3-phenyl-2-[[phenyl(phosphono)methyl]amino]propanoyl]amino]acetyl]amino]propanoyl]amino]butanoic acid

C31H37N4O9P — CID 25153691

About (2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[2-[[(2S)-3-phenyl-2-[[phenyl(phosphono)methyl]amino]propanoyl]amino]acetyl]amino]propanoyl]amino]butanoic acid

(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[2-[[(2S)-3-phenyl-2-[[phenyl(phosphono)methyl]amino]propanoyl]amino]acetyl]amino]propanoyl]amino]butanoic acid (PubChem CID 25153691) has the molecular formula C31H37N4O9P and a molecular weight of 640.63 g/mol. Its IUPAC name is (2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[2-[[(2S)-3-phenyl-2-[[phenyl(phosphono)methyl]amino]propanoyl]amino]acetyl]amino]propanoyl]amino]butanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[2-[[(2S)-3-phenyl-2-[[phenyl(phosphono)methyl]amino]propanoyl]amino]acetyl]amino]propanoyl]amino]butanoic acid
• PubChem CID: 25153691
• Molecular Formula: C31H37N4O9P
• Molecular Weight: 640.63 g/mol
• Exact Mass: 640.23
• IUPAC Name: (2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[2-[[(2S)-3-phenyl-2-[[phenyl(phosphono)methyl]amino]propanoyl]amino]acetyl]amino]propanoyl]amino]butanoic acid
• SMILES: CC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(c1ccccc1)P(=O)(O)O)C(=O)O
• InChI: InChI=1S/C31H37N4O9P/c1-2-24(31(40)41)34-29(39)26(18-21-13-15-23(36)16-14-21)33-27(37)19-32-28(38)25(17-20-9-5-3-6-10-20)35-30(45(42,43)44)22-11-7-4-8-12-22/h3-16,24-26,30,35-36H,2,17-19H2,1H3,(H,32,38)(H,33,37)(H,34,39)(H,40,41)(H2,42,43,44)/t24-,25-,26-,30?/m0/s1
• InChIKey: KEMIBANQTSZHMS-UENRUGSUSA-N
• XLogP: 1.59
• TPSA: 214.39 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.63
LogP ≤ 5	1.59
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[2-[[(2S)-3-phenyl-2-[[phenyl(phosphono)methyl]amino]propanoyl]amino]acetyl]amino]propanoyl]amino]butanoic acid?

The IUPAC name of (2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[2-[[(2S)-3-phenyl-2-[[phenyl(phosphono)methyl]amino]propanoyl]amino]acetyl]amino]propanoyl]amino]butanoic acid (CID 25153691) is (2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[2-[[(2S)-3-phenyl-2-[[phenyl(phosphono)methyl]amino]propanoyl]amino]acetyl]amino]propanoyl]amino]butanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[2-[[(2S)-3-phenyl-2-[[phenyl(phosphono)methyl]amino]propanoyl]amino]acetyl]amino]propanoyl]amino]butanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[2-[[(2S)-3-phenyl-2-[[phenyl(phosphono)methyl]amino]propanoyl]amino]acetyl]amino]propanoyl]amino]butanoic acid is CC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(c1ccccc1)P(=O)(O)O)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[2-[[(2S)-3-phenyl-2-[[phenyl(phosphono)methyl]amino]propanoyl]amino]acetyl]amino]propanoyl]amino]butanoic acid?

The InChIKey is KEMIBANQTSZHMS-UENRUGSUSA-N. The full InChI is InChI=1S/C31H37N4O9P/c1-2-24(31(40)41)34-29(39)26(18-21-13-15-23(36)16-14-21)33-27(37)19-32-28(38)25(17-20-9-5-3-6-10-20)35-30(45(42,43)44)22-11-7-4-8-12-22/h3-16,24-26,30,35-36H,2,17-19H2,1H3,(H,32,38)(H,33,37)(H,34,39)(H,40,41)(H2,42,43,44)/t24-,25-,26-,30?/m0/s1.

What are the key properties of (2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[2-[[(2S)-3-phenyl-2-[[phenyl(phosphono)methyl]amino]propanoyl]amino]acetyl]amino]propanoyl]amino]butanoic acid?

(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[2-[[(2S)-3-phenyl-2-[[phenyl(phosphono)methyl]amino]propanoyl]amino]acetyl]amino]propanoyl]amino]butanoic acid has a molecular weight of 640.63 g/mol, XLogP of 1.59, 16 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[2-[[(2S)-3-phenyl-2-[[phenyl(phosphono)methyl]amino]propanoyl]amino]acetyl]amino]propanoyl]amino]butanoic acid is sourced from PubChem (CID 25153691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).