2-[[2-[[(2-methyl-1-propanoyloxypropoxy)-[(1R)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]methyl]-3-(3-phenyl-1,2-oxazol-5-yl)propanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid

C49H58N3O11P — CID 68821714

About 2-[[2-[[(2-methyl-1-propanoyloxypropoxy)-[(1R)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]methyl]-3-(3-phenyl-1,2-oxazol-5-yl)propanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid

2-[[2-[[(2-methyl-1-propanoyloxypropoxy)-[(1R)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]methyl]-3-(3-phenyl-1,2-oxazol-5-yl)propanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid (PubChem CID 68821714) has the molecular formula C49H58N3O11P and a molecular weight of 895.99 g/mol. Its IUPAC name is 2-[[2-[[(2-methyl-1-propanoyloxypropoxy)-[(1R)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]methyl]-3-(3-phenyl-1,2-oxazol-5-yl)propanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[(2-methyl-1-propanoyloxypropoxy)-[(1R)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]methyl]-3-(3-phenyl-1,2-oxazol-5-yl)propanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid
• PubChem CID: 68821714
• Molecular Formula: C49H58N3O11P
• Molecular Weight: 895.99 g/mol
• Exact Mass: 895.38
• IUPAC Name: 2-[[2-[[(2-methyl-1-propanoyloxypropoxy)-[(1R)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]methyl]-3-(3-phenyl-1,2-oxazol-5-yl)propanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid
• SMILES: CCC(=O)OC(OP(=O)(CC(Cc1cc(-c2ccccc2)no1)C(=O)NC(Cc1ccc(OC(C)(C)C)cc1)C(=O)O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(C)C
• InChI: InChI=1S/C49H58N3O11P/c1-7-44(53)60-47(33(2)3)63-64(58,43(28-34-17-11-8-12-18-34)51-48(57)59-31-36-19-13-9-14-20-36)32-38(29-40-30-41(52-62-40)37-21-15-10-16-22-37)45(54)50-42(46(55)56)27-35-23-25-39(26-24-35)61-49(4,5)6/h8-26,30,33,38,42-43,47H,7,27-29,31-32H2,1-6H3,(H,50,54)(H,51,57)(H,55,56)/t38?,42?,43-,47?,64?/m1/s1
• InChIKey: OHRVNTWEPXQJRU-UNZKCOCGSA-N
• XLogP: 9.21
• TPSA: 192.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 22
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	895.99
LogP ≤ 5	9.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[(2-methyl-1-propanoyloxypropoxy)-[(1R)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]methyl]-3-(3-phenyl-1,2-oxazol-5-yl)propanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid?

The IUPAC name of 2-[[2-[[(2-methyl-1-propanoyloxypropoxy)-[(1R)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]methyl]-3-(3-phenyl-1,2-oxazol-5-yl)propanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid (CID 68821714) is 2-[[2-[[(2-methyl-1-propanoyloxypropoxy)-[(1R)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]methyl]-3-(3-phenyl-1,2-oxazol-5-yl)propanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid.

What is the SMILES notation for 2-[[2-[[(2-methyl-1-propanoyloxypropoxy)-[(1R)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]methyl]-3-(3-phenyl-1,2-oxazol-5-yl)propanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid?

The canonical SMILES for 2-[[2-[[(2-methyl-1-propanoyloxypropoxy)-[(1R)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]methyl]-3-(3-phenyl-1,2-oxazol-5-yl)propanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid is CCC(=O)OC(OP(=O)(CC(Cc1cc(-c2ccccc2)no1)C(=O)NC(Cc1ccc(OC(C)(C)C)cc1)C(=O)O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(C)C.

What is the InChIKey of 2-[[2-[[(2-methyl-1-propanoyloxypropoxy)-[(1R)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]methyl]-3-(3-phenyl-1,2-oxazol-5-yl)propanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid?

The InChIKey is OHRVNTWEPXQJRU-UNZKCOCGSA-N. The full InChI is InChI=1S/C49H58N3O11P/c1-7-44(53)60-47(33(2)3)63-64(58,43(28-34-17-11-8-12-18-34)51-48(57)59-31-36-19-13-9-14-20-36)32-38(29-40-30-41(52-62-40)37-21-15-10-16-22-37)45(54)50-42(46(55)56)27-35-23-25-39(26-24-35)61-49(4,5)6/h8-26,30,33,38,42-43,47H,7,27-29,31-32H2,1-6H3,(H,50,54)(H,51,57)(H,55,56)/t38?,42?,43-,47?,64?/m1/s1.

What are the key properties of 2-[[2-[[(2-methyl-1-propanoyloxypropoxy)-[(1R)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]methyl]-3-(3-phenyl-1,2-oxazol-5-yl)propanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid?

2-[[2-[[(2-methyl-1-propanoyloxypropoxy)-[(1R)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]methyl]-3-(3-phenyl-1,2-oxazol-5-yl)propanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid has a molecular weight of 895.99 g/mol, XLogP of 9.21, 22 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[(2-methyl-1-propanoyloxypropoxy)-[(1R)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]methyl]-3-(3-phenyl-1,2-oxazol-5-yl)propanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid is sourced from PubChem (CID 68821714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).