(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]propanoic acid

C29H28FNO6 — CID 169035454

About (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]propanoic acid

(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]propanoic acid (PubChem CID 169035454) has the molecular formula C29H28FNO6 and a molecular weight of 505.54 g/mol. Its IUPAC name is (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]propanoic acid
• PubChem CID: 169035454
• Molecular Formula: C29H28FNO6
• Molecular Weight: 505.54 g/mol
• Exact Mass: 505.19
• IUPAC Name: (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]propanoic acid
• SMILES: CC(C)(C)OC(=O)c1c(F)cccc1C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
• InChI: InChI=1S/C29H28FNO6/c1-29(2,3)37-27(34)25-17(9-8-14-23(25)30)15-24(26(32)33)31-28(35)36-16-22-20-12-6-4-10-18(20)19-11-5-7-13-21(19)22/h4-14,22,24H,15-16H2,1-3H3,(H,31,35)(H,32,33)/t24-/m0/s1
• InChIKey: XIYIWUBFIOZLJZ-DEOSSOPVSA-N
• XLogP: 5.32
• TPSA: 101.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.54
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]propanoic acid?

The IUPAC name of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]propanoic acid (CID 169035454) is (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]propanoic acid.

What is the SMILES notation for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]propanoic acid?

The canonical SMILES for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]propanoic acid is CC(C)(C)OC(=O)c1c(F)cccc1C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.

What is the InChIKey of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]propanoic acid?

The InChIKey is XIYIWUBFIOZLJZ-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H28FNO6/c1-29(2,3)37-27(34)25-17(9-8-14-23(25)30)15-24(26(32)33)31-28(35)36-16-22-20-12-6-4-10-18(20)19-11-5-7-13-21(19)22/h4-14,22,24H,15-16H2,1-3H3,(H,31,35)(H,32,33)/t24-/m0/s1.

What are the key properties of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]propanoic acid?

(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]propanoic acid has a molecular weight of 505.54 g/mol, XLogP of 5.32, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]propanoic acid is sourced from PubChem (CID 169035454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).