(2S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hexadecyl-[(Z)-octadec-9-enyl]azanide

C57H94N3O6- — CID 131729180

About (2S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hexadecyl-[(Z)-octadec-9-enyl]azanide

(2S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hexadecyl-[(Z)-octadec-9-enyl]azanide (PubChem CID 131729180) has the molecular formula C57H94N3O6- and a molecular weight of 917.39 g/mol. Its IUPAC name is (2S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hexadecyl-[(Z)-octadec-9-enyl]azanide.

Molecular Properties

• Compound Name: (2S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hexadecyl-[(Z)-octadec-9-enyl]azanide
• PubChem CID: 131729180
• Molecular Formula: C57H94N3O6-
• Molecular Weight: 917.39 g/mol
• Exact Mass: 916.71
• IUPAC Name: (2S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hexadecyl-[(Z)-octadec-9-enyl]azanide
• SMILES: CC(C)(C)OC(=O)N[C@@H](CNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.CCCCCCCC/C=C\CCCCCCCC[N-]CCCCCCCCCCCCCCCC
• InChI: InChI=1S/C34H68N.C23H26N2O6/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2;1-23(2,3)31-22(29)25-19(20(26)27)12-24-21(28)30-13-18-16-10-6-4-8-14(16)15-9-5-7-11-17(15)18/h17,19H,3-16,18,20-34H2,1-2H3;4-11,18-19H,12-13H2,1-3H3,(H,24,28)(H,25,29)(H,26,27)/q-1;/b19-17-;/t;19-/m.0/s1
• InChIKey: NUTAFLKPLIWRSI-MVIRSBTOSA-N
• XLogP: 16.38
• TPSA: 128.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 37
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	917.39
LogP ≤ 5	16.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hexadecyl-[(Z)-octadec-9-enyl]azanide?

The IUPAC name of (2S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hexadecyl-[(Z)-octadec-9-enyl]azanide (CID 131729180) is (2S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hexadecyl-[(Z)-octadec-9-enyl]azanide.

What is the SMILES notation for (2S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hexadecyl-[(Z)-octadec-9-enyl]azanide?

The canonical SMILES for (2S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hexadecyl-[(Z)-octadec-9-enyl]azanide is CC(C)(C)OC(=O)N[C@@H](CNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.CCCCCCCC/C=C\CCCCCCCC[N-]CCCCCCCCCCCCCCCC.

What is the InChIKey of (2S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hexadecyl-[(Z)-octadec-9-enyl]azanide?

The InChIKey is NUTAFLKPLIWRSI-MVIRSBTOSA-N. The full InChI is InChI=1S/C34H68N.C23H26N2O6/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2;1-23(2,3)31-22(29)25-19(20(26)27)12-24-21(28)30-13-18-16-10-6-4-8-14(16)15-9-5-7-11-17(15)18/h17,19H,3-16,18,20-34H2,1-2H3;4-11,18-19H,12-13H2,1-3H3,(H,24,28)(H,25,29)(H,26,27)/q-1;/b19-17-;/t;19-/m.0/s1.

What are the key properties of (2S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hexadecyl-[(Z)-octadec-9-enyl]azanide?

(2S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hexadecyl-[(Z)-octadec-9-enyl]azanide has a molecular weight of 917.39 g/mol, XLogP of 16.38, 37 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hexadecyl-[(Z)-octadec-9-enyl]azanide is sourced from PubChem (CID 131729180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).