(2S)-2-[hydroxy-[(1R)-1-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethyl]phosphoryl]oxy-3-phenylpropanoic acid

C22H27N2O8P — CID 5492457

About (2S)-2-[hydroxy-[(1R)-1-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethyl]phosphoryl]oxy-3-phenylpropanoic acid

(2S)-2-[hydroxy-[(1R)-1-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethyl]phosphoryl]oxy-3-phenylpropanoic acid (PubChem CID 5492457) has the molecular formula C22H27N2O8P and a molecular weight of 478.44 g/mol. Its IUPAC name is (2S)-2-[hydroxy-[(1R)-1-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethyl]phosphoryl]oxy-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[hydroxy-[(1R)-1-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethyl]phosphoryl]oxy-3-phenylpropanoic acid
• PubChem CID: 5492457
• Molecular Formula: C22H27N2O8P
• Molecular Weight: 478.44 g/mol
• Exact Mass: 478.15
• IUPAC Name: (2S)-2-[hydroxy-[(1R)-1-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethyl]phosphoryl]oxy-3-phenylpropanoic acid
• SMILES: C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)P(=O)(O)O[C@@H](Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C22H27N2O8P/c1-15(23-22(28)31-14-18-11-7-4-8-12-18)20(25)24-16(2)33(29,30)32-19(21(26)27)13-17-9-5-3-6-10-17/h3-12,15-16,19H,13-14H2,1-2H3,(H,23,28)(H,24,25)(H,26,27)(H,29,30)/t15-,16+,19-/m0/s1
• InChIKey: UPJNMOBJDSFRTI-FCEWJHQRSA-N
• XLogP: 2.66
• TPSA: 151.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.44
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	4
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 (2S)-2-[hydroxy-[(1R)-1-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethyl]phosphoryl]oxy-3-phenylpropanoic acid?

The IUPAC name of (2S)-2-[hydroxy-[(1R)-1-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethyl]phosphoryl]oxy-3-phenylpropanoic acid (CID 5492457) is (2S)-2-[hydroxy-[(1R)-1-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethyl]phosphoryl]oxy-3-phenylpropanoic acid.

What is the SMILES notation for (2S)-2-[hydroxy-[(1R)-1-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethyl]phosphoryl]oxy-3-phenylpropanoic acid?

The canonical SMILES for (2S)-2-[hydroxy-[(1R)-1-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethyl]phosphoryl]oxy-3-phenylpropanoic acid is C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)P(=O)(O)O[C@@H](Cc1ccccc1)C(=O)O.

What is the InChIKey of (2S)-2-[hydroxy-[(1R)-1-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethyl]phosphoryl]oxy-3-phenylpropanoic acid?

The InChIKey is UPJNMOBJDSFRTI-FCEWJHQRSA-N. The full InChI is InChI=1S/C22H27N2O8P/c1-15(23-22(28)31-14-18-11-7-4-8-12-18)20(25)24-16(2)33(29,30)32-19(21(26)27)13-17-9-5-3-6-10-17/h3-12,15-16,19H,13-14H2,1-2H3,(H,23,28)(H,24,25)(H,26,27)(H,29,30)/t15-,16+,19-/m0/s1.

What are the key properties of (2S)-2-[hydroxy-[(1R)-1-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethyl]phosphoryl]oxy-3-phenylpropanoic acid?

(2S)-2-[hydroxy-[(1R)-1-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethyl]phosphoryl]oxy-3-phenylpropanoic acid has a molecular weight of 478.44 g/mol, XLogP of 2.66, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[hydroxy-[(1R)-1-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethyl]phosphoryl]oxy-3-phenylpropanoic acid is sourced from PubChem (CID 5492457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).