(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxo-5-phenylmethoxypentanoic acid

C26H32N2O8 — CID 11027493

About (2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxo-5-phenylmethoxypentanoic acid

(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxo-5-phenylmethoxypentanoic acid (PubChem CID 11027493) has the molecular formula C26H32N2O8 and a molecular weight of 500.55 g/mol. Its IUPAC name is (2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxo-5-phenylmethoxypentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxo-5-phenylmethoxypentanoic acid
• PubChem CID: 11027493
• Molecular Formula: C26H32N2O8
• Molecular Weight: 500.55 g/mol
• Exact Mass: 500.22
• IUPAC Name: (2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxo-5-phenylmethoxypentanoic acid
• SMILES: CC(C)(C)OC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)OCc1ccccc1)C(=O)O
• InChI: InChI=1S/C26H32N2O8/c1-26(2,3)36-25(34)28-21(15-17-9-11-19(29)12-10-17)23(31)27-20(24(32)33)13-14-22(30)35-16-18-7-5-4-6-8-18/h4-12,20-21,29H,13-16H2,1-3H3,(H,27,31)(H,28,34)(H,32,33)/t20-,21-/m0/s1
• InChIKey: TUHBZRZVSSVDEK-SFTDATJTSA-N
• XLogP: 2.92
• TPSA: 151.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.55
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxo-5-phenylmethoxypentanoic acid?

The IUPAC name of (2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxo-5-phenylmethoxypentanoic acid (CID 11027493) is (2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxo-5-phenylmethoxypentanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxo-5-phenylmethoxypentanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxo-5-phenylmethoxypentanoic acid is CC(C)(C)OC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)OCc1ccccc1)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxo-5-phenylmethoxypentanoic acid?

The InChIKey is TUHBZRZVSSVDEK-SFTDATJTSA-N. The full InChI is InChI=1S/C26H32N2O8/c1-26(2,3)36-25(34)28-21(15-17-9-11-19(29)12-10-17)23(31)27-20(24(32)33)13-14-22(30)35-16-18-7-5-4-6-8-18/h4-12,20-21,29H,13-16H2,1-3H3,(H,27,31)(H,28,34)(H,32,33)/t20-,21-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxo-5-phenylmethoxypentanoic acid?

(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxo-5-phenylmethoxypentanoic acid has a molecular weight of 500.55 g/mol, XLogP of 2.92, 11 rotatable bonds, 4 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-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxo-5-phenylmethoxypentanoic acid is sourced from PubChem (CID 11027493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).