1-O-[(E)-(1-amino-2,2-dimethylpropylidene)amino] 4-O-tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanedioate

C28H35N3O6 — CID 10907352

About 1-O-[(E)-(1-amino-2,2-dimethylpropylidene)amino] 4-O-tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanedioate

1-O-[(E)-(1-amino-2,2-dimethylpropylidene)amino] 4-O-tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanedioate (PubChem CID 10907352) has the molecular formula C28H35N3O6 and a molecular weight of 509.60 g/mol. Its IUPAC name is 1-O-[(E)-(1-amino-2,2-dimethylpropylidene)amino] 4-O-tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanedioate.

Molecular Properties

• Compound Name: 1-O-[(E)-(1-amino-2,2-dimethylpropylidene)amino] 4-O-tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanedioate
• PubChem CID: 10907352
• Molecular Formula: C28H35N3O6
• Molecular Weight: 509.60 g/mol
• Exact Mass: 509.25
• IUPAC Name: 1-O-[(E)-(1-amino-2,2-dimethylpropylidene)amino] 4-O-tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanedioate
• SMILES: CC(C)(C)OC(=O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O/N=C(/N)C(C)(C)C
• InChI: InChI=1S/C28H35N3O6/c1-27(2,3)25(29)31-37-24(33)22(15-23(32)36-28(4,5)6)30-26(34)35-16-21-19-13-9-7-11-17(19)18-12-8-10-14-20(18)21/h7-14,21-22H,15-16H2,1-6H3,(H2,29,31)(H,30,34)/t22-/m0/s1
• InChIKey: NYONPNHCAFNEIP-QFIPXVFZSA-N
• XLogP: 4.49
• TPSA: 129.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.60
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-O-[(E)-(1-amino-2,2-dimethylpropylidene)amino] 4-O-tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanedioate?

The IUPAC name of 1-O-[(E)-(1-amino-2,2-dimethylpropylidene)amino] 4-O-tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanedioate (CID 10907352) is 1-O-[(E)-(1-amino-2,2-dimethylpropylidene)amino] 4-O-tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanedioate.

What is the SMILES notation for 1-O-[(E)-(1-amino-2,2-dimethylpropylidene)amino] 4-O-tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanedioate?

The canonical SMILES for 1-O-[(E)-(1-amino-2,2-dimethylpropylidene)amino] 4-O-tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanedioate is CC(C)(C)OC(=O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O/N=C(/N)C(C)(C)C.

What is the InChIKey of 1-O-[(E)-(1-amino-2,2-dimethylpropylidene)amino] 4-O-tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanedioate?

The InChIKey is NYONPNHCAFNEIP-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H35N3O6/c1-27(2,3)25(29)31-37-24(33)22(15-23(32)36-28(4,5)6)30-26(34)35-16-21-19-13-9-7-11-17(19)18-12-8-10-14-20(18)21/h7-14,21-22H,15-16H2,1-6H3,(H2,29,31)(H,30,34)/t22-/m0/s1.

What are the key properties of 1-O-[(E)-(1-amino-2,2-dimethylpropylidene)amino] 4-O-tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanedioate?

1-O-[(E)-(1-amino-2,2-dimethylpropylidene)amino] 4-O-tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanedioate has a molecular weight of 509.60 g/mol, XLogP of 4.49, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-[(E)-(1-amino-2,2-dimethylpropylidene)amino] 4-O-tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanedioate is sourced from PubChem (CID 10907352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).