tert-butyl N-[(2R)-2-amino-3-phenylpropanoyl]-N-[3-[(9,10-dioxoanthracen-1-yl)amino]propyl]carbamate

C31H33N3O5 — CID 67637101

About tert-butyl N-[(2R)-2-amino-3-phenylpropanoyl]-N-[3-[(9,10-dioxoanthracen-1-yl)amino]propyl]carbamate

tert-butyl N-[(2R)-2-amino-3-phenylpropanoyl]-N-[3-[(9,10-dioxoanthracen-1-yl)amino]propyl]carbamate (PubChem CID 67637101) has the molecular formula C31H33N3O5 and a molecular weight of 527.62 g/mol. Its IUPAC name is tert-butyl N-[(2R)-2-amino-3-phenylpropanoyl]-N-[3-[(9,10-dioxoanthracen-1-yl)amino]propyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2R)-2-amino-3-phenylpropanoyl]-N-[3-[(9,10-dioxoanthracen-1-yl)amino]propyl]carbamate
• PubChem CID: 67637101
• Molecular Formula: C31H33N3O5
• Molecular Weight: 527.62 g/mol
• Exact Mass: 527.24
• IUPAC Name: tert-butyl N-[(2R)-2-amino-3-phenylpropanoyl]-N-[3-[(9,10-dioxoanthracen-1-yl)amino]propyl]carbamate
• SMILES: CC(C)(C)OC(=O)N(CCCNc1cccc2c1C(=O)c1ccccc1C2=O)C(=O)[C@H](N)Cc1ccccc1
• InChI: InChI=1S/C31H33N3O5/c1-31(2,3)39-30(38)34(29(37)24(32)19-20-11-5-4-6-12-20)18-10-17-33-25-16-9-15-23-26(25)28(36)22-14-8-7-13-21(22)27(23)35/h4-9,11-16,24,33H,10,17-19,32H2,1-3H3/t24-/m1/s1
• InChIKey: VIRFOZWPXNBVGI-XMMPIXPASA-N
• XLogP: 4.60
• TPSA: 118.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.62
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-2-amino-3-phenylpropanoyl]-N-[3-[(9,10-dioxoanthracen-1-yl)amino]propyl]carbamate?

The IUPAC name of tert-butyl N-[(2R)-2-amino-3-phenylpropanoyl]-N-[3-[(9,10-dioxoanthracen-1-yl)amino]propyl]carbamate (CID 67637101) is tert-butyl N-[(2R)-2-amino-3-phenylpropanoyl]-N-[3-[(9,10-dioxoanthracen-1-yl)amino]propyl]carbamate.

What is the SMILES notation for tert-butyl N-[(2R)-2-amino-3-phenylpropanoyl]-N-[3-[(9,10-dioxoanthracen-1-yl)amino]propyl]carbamate?

The canonical SMILES for tert-butyl N-[(2R)-2-amino-3-phenylpropanoyl]-N-[3-[(9,10-dioxoanthracen-1-yl)amino]propyl]carbamate is CC(C)(C)OC(=O)N(CCCNc1cccc2c1C(=O)c1ccccc1C2=O)C(=O)[C@H](N)Cc1ccccc1.

What is the InChIKey of tert-butyl N-[(2R)-2-amino-3-phenylpropanoyl]-N-[3-[(9,10-dioxoanthracen-1-yl)amino]propyl]carbamate?

The InChIKey is VIRFOZWPXNBVGI-XMMPIXPASA-N. The full InChI is InChI=1S/C31H33N3O5/c1-31(2,3)39-30(38)34(29(37)24(32)19-20-11-5-4-6-12-20)18-10-17-33-25-16-9-15-23-26(25)28(36)22-14-8-7-13-21(22)27(23)35/h4-9,11-16,24,33H,10,17-19,32H2,1-3H3/t24-/m1/s1.

What are the key properties of tert-butyl N-[(2R)-2-amino-3-phenylpropanoyl]-N-[3-[(9,10-dioxoanthracen-1-yl)amino]propyl]carbamate?

tert-butyl N-[(2R)-2-amino-3-phenylpropanoyl]-N-[3-[(9,10-dioxoanthracen-1-yl)amino]propyl]carbamate has a molecular weight of 527.62 g/mol, XLogP of 4.60, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2R)-2-amino-3-phenylpropanoyl]-N-[3-[(9,10-dioxoanthracen-1-yl)amino]propyl]carbamate is sourced from PubChem (CID 67637101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).