(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]phenyl]propanoic acid

C34H33N3O6 — CID 177277570

About (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]phenyl]propanoic acid

(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]phenyl]propanoic acid (PubChem CID 177277570) has the molecular formula C34H33N3O6 and a molecular weight of 579.65 g/mol. Its IUPAC name is (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]phenyl]propanoic acid
• PubChem CID: 177277570
• Molecular Formula: C34H33N3O6
• Molecular Weight: 579.65 g/mol
• Exact Mass: 579.24
• IUPAC Name: (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]phenyl]propanoic acid
• SMILES: CC(C)(C)OC(=O)Nc1ncccc1-c1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1
• InChI: InChI=1S/C34H33N3O6/c1-34(2,3)43-33(41)37-30-23(13-8-18-35-30)22-16-14-21(15-17-22)19-29(31(38)39)36-32(40)42-20-28-26-11-6-4-9-24(26)25-10-5-7-12-27(25)28/h4-18,28-29H,19-20H2,1-3H3,(H,36,40)(H,38,39)(H,35,37,41)/t29-/m0/s1
• InChIKey: YDJDERIJDKFWOJ-LJAQVGFWSA-N
• XLogP: 6.63
• TPSA: 126.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.65
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]phenyl]propanoic acid?

The IUPAC name of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]phenyl]propanoic acid (CID 177277570) is (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]phenyl]propanoic acid.

What is the SMILES notation for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]phenyl]propanoic acid?

The canonical SMILES for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]phenyl]propanoic acid is CC(C)(C)OC(=O)Nc1ncccc1-c1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1.

What is the InChIKey of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]phenyl]propanoic acid?

The InChIKey is YDJDERIJDKFWOJ-LJAQVGFWSA-N. The full InChI is InChI=1S/C34H33N3O6/c1-34(2,3)43-33(41)37-30-23(13-8-18-35-30)22-16-14-21(15-17-22)19-29(31(38)39)36-32(40)42-20-28-26-11-6-4-9-24(26)25-10-5-7-12-27(25)28/h4-18,28-29H,19-20H2,1-3H3,(H,36,40)(H,38,39)(H,35,37,41)/t29-/m0/s1.

What are the key properties of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]phenyl]propanoic acid?

(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]phenyl]propanoic acid has a molecular weight of 579.65 g/mol, XLogP of 6.63, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]phenyl]propanoic acid is sourced from PubChem (CID 177277570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).