3-[4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]oxymethyl]phenoxy]propanoic acid

C32H35NO8 — CID 155903997

About 3-[4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]oxymethyl]phenoxy]propanoic acid

3-[4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]oxymethyl]phenoxy]propanoic acid (PubChem CID 155903997) has the molecular formula C32H35NO8 and a molecular weight of 561.63 g/mol. Its IUPAC name is 3-[4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]oxymethyl]phenoxy]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]oxymethyl]phenoxy]propanoic acid
• PubChem CID: 155903997
• Molecular Formula: C32H35NO8
• Molecular Weight: 561.63 g/mol
• Exact Mass: 561.24
• IUPAC Name: 3-[4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]oxymethyl]phenoxy]propanoic acid
• SMILES: CC(C)(C)OC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OCc1ccc(OCCC(=O)O)cc1
• InChI: InChI=1S/C32H35NO8/c1-32(2,3)41-20-28(30(36)39-18-21-12-14-22(15-13-21)38-17-16-29(34)35)33-31(37)40-19-27-25-10-6-4-8-23(25)24-9-5-7-11-26(24)27/h4-15,27-28H,16-20H2,1-3H3,(H,33,37)(H,34,35)/t28-/m0/s1
• InChIKey: XANPIKBYFMYHRT-NDEPHWFRSA-N
• XLogP: 5.31
• TPSA: 120.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.63
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]oxymethyl]phenoxy]propanoic acid?

The IUPAC name of 3-[4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]oxymethyl]phenoxy]propanoic acid (CID 155903997) is 3-[4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]oxymethyl]phenoxy]propanoic acid.

What is the SMILES notation for 3-[4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]oxymethyl]phenoxy]propanoic acid?

The canonical SMILES for 3-[4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]oxymethyl]phenoxy]propanoic acid is CC(C)(C)OC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OCc1ccc(OCCC(=O)O)cc1.

What is the InChIKey of 3-[4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]oxymethyl]phenoxy]propanoic acid?

The InChIKey is XANPIKBYFMYHRT-NDEPHWFRSA-N. The full InChI is InChI=1S/C32H35NO8/c1-32(2,3)41-20-28(30(36)39-18-21-12-14-22(15-13-21)38-17-16-29(34)35)33-31(37)40-19-27-25-10-6-4-8-23(25)24-9-5-7-11-26(24)27/h4-15,27-28H,16-20H2,1-3H3,(H,33,37)(H,34,35)/t28-/m0/s1.

What are the key properties of 3-[4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]oxymethyl]phenoxy]propanoic acid?

3-[4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]oxymethyl]phenoxy]propanoic acid has a molecular weight of 561.63 g/mol, XLogP of 5.31, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]oxymethyl]phenoxy]propanoic acid is sourced from PubChem (CID 155903997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).