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

C28H29N3O6 — CID 167264328

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

(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]propanoic acid (PubChem CID 167264328) has the molecular formula C28H29N3O6 and a molecular weight of 503.56 g/mol. Its IUPAC name is (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]propanoic acid
• PubChem CID: 167264328
• Molecular Formula: C28H29N3O6
• Molecular Weight: 503.56 g/mol
• Exact Mass: 503.21
• IUPAC Name: (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]propanoic acid
• SMILES: CC(C)(C)OC(=O)Nc1cc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)ccn1
• InChI: InChI=1S/C28H29N3O6/c1-28(2,3)37-27(35)31-24-15-17(12-13-29-24)14-23(25(32)33)30-26(34)36-16-22-20-10-6-4-8-18(20)19-9-5-7-11-21(19)22/h4-13,15,22-23H,14,16H2,1-3H3,(H,30,34)(H,32,33)(H,29,31,35)/t23-/m0/s1
• InChIKey: XVPGMDQWLRCNHK-QHCPKHFHSA-N
• XLogP: 4.96
• TPSA: 126.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.56
LogP ≤ 5	4.96
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-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]propanoic acid?

The IUPAC name of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]propanoic acid (CID 167264328) is (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]propanoic acid.

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

The canonical SMILES for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]propanoic acid is CC(C)(C)OC(=O)Nc1cc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)ccn1.

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

The InChIKey is XVPGMDQWLRCNHK-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H29N3O6/c1-28(2,3)37-27(35)31-24-15-17(12-13-29-24)14-23(25(32)33)30-26(34)36-16-22-20-10-6-4-8-18(20)19-9-5-7-11-21(19)22/h4-13,15,22-23H,14,16H2,1-3H3,(H,30,34)(H,32,33)(H,29,31,35)/t23-/m0/s1.

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

(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]propanoic acid has a molecular weight of 503.56 g/mol, XLogP of 4.96, 7 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-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]propanoic acid is sourced from PubChem (CID 167264328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).