3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid

C23H35N3O8 — CID 175702831

About 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid

3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid (PubChem CID 175702831) has the molecular formula C23H35N3O8 and a molecular weight of 481.55 g/mol. Its IUPAC name is 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid
• PubChem CID: 175702831
• Molecular Formula: C23H35N3O8
• Molecular Weight: 481.55 g/mol
• Exact Mass: 481.24
• IUPAC Name: 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid
• SMILES: CC(C)(C)OC[C@H](NC(=O)OCc1ccccc1)C(=O)NC(CNC(=O)OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C23H35N3O8/c1-22(2,3)33-14-17(26-21(31)32-13-15-10-8-7-9-11-15)18(27)25-16(19(28)29)12-24-20(30)34-23(4,5)6/h7-11,16-17H,12-14H2,1-6H3,(H,24,30)(H,25,27)(H,26,31)(H,28,29)/t16?,17-/m0/s1
• InChIKey: DPLWIPQLLHTVND-DJNXLDHESA-N
• XLogP: 2.19
• TPSA: 152.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.55
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid?

The IUPAC name of 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid (CID 175702831) is 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid.

What is the SMILES notation for 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid?

The canonical SMILES for 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid is CC(C)(C)OC[C@H](NC(=O)OCc1ccccc1)C(=O)NC(CNC(=O)OC(C)(C)C)C(=O)O.

What is the InChIKey of 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid?

The InChIKey is DPLWIPQLLHTVND-DJNXLDHESA-N. The full InChI is InChI=1S/C23H35N3O8/c1-22(2,3)33-14-17(26-21(31)32-13-15-10-8-7-9-11-15)18(27)25-16(19(28)29)12-24-20(30)34-23(4,5)6/h7-11,16-17H,12-14H2,1-6H3,(H,24,30)(H,25,27)(H,26,31)(H,28,29)/t16?,17-/m0/s1.

What are the key properties of 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid?

3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid has a molecular weight of 481.55 g/mol, XLogP of 2.19, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid is sourced from PubChem (CID 175702831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).