(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylcarbamoylamino]propanoic acid

C29H38N4O7 — CID 138611797

About (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylcarbamoylamino]propanoic acid

(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylcarbamoylamino]propanoic acid (PubChem CID 138611797) has the molecular formula C29H38N4O7 and a molecular weight of 554.64 g/mol. Its IUPAC name is (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylcarbamoylamino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylcarbamoylamino]propanoic acid
• PubChem CID: 138611797
• Molecular Formula: C29H38N4O7
• Molecular Weight: 554.64 g/mol
• Exact Mass: 554.27
• IUPAC Name: (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylcarbamoylamino]propanoic acid
• SMILES: CC(C)(C)OC(=O)NCCCCCNC(=O)NC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
• InChI: InChI=1S/C29H38N4O7/c1-29(2,3)40-27(37)31-16-10-4-9-15-30-26(36)32-17-24(25(34)35)33-28(38)39-18-23-21-13-7-5-11-19(21)20-12-6-8-14-22(20)23/h5-8,11-14,23-24H,4,9-10,15-18H2,1-3H3,(H,31,37)(H,33,38)(H,34,35)(H2,30,32,36)/t24-/m0/s1
• InChIKey: WQOCDWJJBOURML-DEOSSOPVSA-N
• XLogP: 3.97
• TPSA: 155.09 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.64
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

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)-3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylcarbamoylamino]propanoic acid?

The IUPAC name of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylcarbamoylamino]propanoic acid (CID 138611797) is (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylcarbamoylamino]propanoic acid.

What is the SMILES notation for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylcarbamoylamino]propanoic acid?

The canonical SMILES for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylcarbamoylamino]propanoic acid is CC(C)(C)OC(=O)NCCCCCNC(=O)NC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.

What is the InChIKey of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylcarbamoylamino]propanoic acid?

The InChIKey is WQOCDWJJBOURML-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H38N4O7/c1-29(2,3)40-27(37)31-16-10-4-9-15-30-26(36)32-17-24(25(34)35)33-28(38)39-18-23-21-13-7-5-11-19(21)20-12-6-8-14-22(20)23/h5-8,11-14,23-24H,4,9-10,15-18H2,1-3H3,(H,31,37)(H,33,38)(H,34,35)(H2,30,32,36)/t24-/m0/s1.

What are the key properties of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylcarbamoylamino]propanoic acid?

(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylcarbamoylamino]propanoic acid has a molecular weight of 554.64 g/mol, XLogP of 3.97, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylcarbamoylamino]propanoic acid is sourced from PubChem (CID 138611797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).