(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethylamino]-4-oxobutanoic acid

C28H35N3O8 — CID 177277679

About (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethylamino]-4-oxobutanoic acid

(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethylamino]-4-oxobutanoic acid (PubChem CID 177277679) has the molecular formula C28H35N3O8 and a molecular weight of 541.60 g/mol. Its IUPAC name is (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethylamino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethylamino]-4-oxobutanoic acid
• PubChem CID: 177277679
• Molecular Formula: C28H35N3O8
• Molecular Weight: 541.60 g/mol
• Exact Mass: 541.24
• IUPAC Name: (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethylamino]-4-oxobutanoic acid
• SMILES: CC(C)(C)OC(=O)NCCOCCNC(=O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
• InChI: InChI=1S/C28H35N3O8/c1-28(2,3)39-26(35)30-13-15-37-14-12-29-24(32)16-23(25(33)34)31-27(36)38-17-22-20-10-6-4-8-18(20)19-9-5-7-11-21(19)22/h4-11,22-23H,12-17H2,1-3H3,(H,29,32)(H,30,35)(H,31,36)(H,33,34)/t23-/m0/s1
• InChIKey: JBIQEDRSXDYWQY-QHCPKHFHSA-N
• XLogP: 3.03
• TPSA: 152.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.60
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethylamino]-4-oxobutanoic acid?

The IUPAC name of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethylamino]-4-oxobutanoic acid (CID 177277679) is (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethylamino]-4-oxobutanoic acid.

What is the SMILES notation for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethylamino]-4-oxobutanoic acid?

The canonical SMILES for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethylamino]-4-oxobutanoic acid is CC(C)(C)OC(=O)NCCOCCNC(=O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.

What is the InChIKey of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethylamino]-4-oxobutanoic acid?

The InChIKey is JBIQEDRSXDYWQY-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H35N3O8/c1-28(2,3)39-26(35)30-13-15-37-14-12-29-24(32)16-23(25(33)34)31-27(36)38-17-22-20-10-6-4-8-18(20)19-9-5-7-11-21(19)22/h4-11,22-23H,12-17H2,1-3H3,(H,29,32)(H,30,35)(H,31,36)(H,33,34)/t23-/m0/s1.

What are the key properties of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethylamino]-4-oxobutanoic acid?

(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethylamino]-4-oxobutanoic acid has a molecular weight of 541.60 g/mol, XLogP of 3.03, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethylamino]-4-oxobutanoic acid is sourced from PubChem (CID 177277679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).