tert-butyl (2S)-2-[[2-[[(2S)-2-amino-4-oxo-4-(tritylamino)butanoyl]amino]acetyl]amino]-4-methylpentanoate

C35H44N4O5 — CID 164909744

About tert-butyl (2S)-2-[[2-[[(2S)-2-amino-4-oxo-4-(tritylamino)butanoyl]amino]acetyl]amino]-4-methylpentanoate

tert-butyl (2S)-2-[[2-[[(2S)-2-amino-4-oxo-4-(tritylamino)butanoyl]amino]acetyl]amino]-4-methylpentanoate (PubChem CID 164909744) has the molecular formula C35H44N4O5 and a molecular weight of 600.76 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[2-[[(2S)-2-amino-4-oxo-4-(tritylamino)butanoyl]amino]acetyl]amino]-4-methylpentanoate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[[2-[[(2S)-2-amino-4-oxo-4-(tritylamino)butanoyl]amino]acetyl]amino]-4-methylpentanoate
• PubChem CID: 164909744
• Molecular Formula: C35H44N4O5
• Molecular Weight: 600.76 g/mol
• Exact Mass: 600.33
• IUPAC Name: tert-butyl (2S)-2-[[2-[[(2S)-2-amino-4-oxo-4-(tritylamino)butanoyl]amino]acetyl]amino]-4-methylpentanoate
• SMILES: CC(C)C[C@H](NC(=O)CNC(=O)[C@@H](N)CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C35H44N4O5/c1-24(2)21-29(33(43)44-34(3,4)5)38-31(41)23-37-32(42)28(36)22-30(40)39-35(25-15-9-6-10-16-25,26-17-11-7-12-18-26)27-19-13-8-14-20-27/h6-20,24,28-29H,21-23,36H2,1-5H3,(H,37,42)(H,38,41)(H,39,40)/t28-,29-/m0/s1
• InChIKey: LGTXRBUGFKCMCR-VMPREFPWSA-N
• XLogP: 3.80
• TPSA: 139.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.76
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[2-[[(2S)-2-amino-4-oxo-4-(tritylamino)butanoyl]amino]acetyl]amino]-4-methylpentanoate?

The IUPAC name of tert-butyl (2S)-2-[[2-[[(2S)-2-amino-4-oxo-4-(tritylamino)butanoyl]amino]acetyl]amino]-4-methylpentanoate (CID 164909744) is tert-butyl (2S)-2-[[2-[[(2S)-2-amino-4-oxo-4-(tritylamino)butanoyl]amino]acetyl]amino]-4-methylpentanoate.

What is the SMILES notation for tert-butyl (2S)-2-[[2-[[(2S)-2-amino-4-oxo-4-(tritylamino)butanoyl]amino]acetyl]amino]-4-methylpentanoate?

The canonical SMILES for tert-butyl (2S)-2-[[2-[[(2S)-2-amino-4-oxo-4-(tritylamino)butanoyl]amino]acetyl]amino]-4-methylpentanoate is CC(C)C[C@H](NC(=O)CNC(=O)[C@@H](N)CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (2S)-2-[[2-[[(2S)-2-amino-4-oxo-4-(tritylamino)butanoyl]amino]acetyl]amino]-4-methylpentanoate?

The InChIKey is LGTXRBUGFKCMCR-VMPREFPWSA-N. The full InChI is InChI=1S/C35H44N4O5/c1-24(2)21-29(33(43)44-34(3,4)5)38-31(41)23-37-32(42)28(36)22-30(40)39-35(25-15-9-6-10-16-25,26-17-11-7-12-18-26)27-19-13-8-14-20-27/h6-20,24,28-29H,21-23,36H2,1-5H3,(H,37,42)(H,38,41)(H,39,40)/t28-,29-/m0/s1.

What are the key properties of tert-butyl (2S)-2-[[2-[[(2S)-2-amino-4-oxo-4-(tritylamino)butanoyl]amino]acetyl]amino]-4-methylpentanoate?

tert-butyl (2S)-2-[[2-[[(2S)-2-amino-4-oxo-4-(tritylamino)butanoyl]amino]acetyl]amino]-4-methylpentanoate has a molecular weight of 600.76 g/mol, XLogP of 3.80, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[[2-[[(2S)-2-amino-4-oxo-4-(tritylamino)butanoyl]amino]acetyl]amino]-4-methylpentanoate is sourced from PubChem (CID 164909744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).