2-[4-[(3R)-4-benzhydryloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutoxy]phenyl]-2-oxoacetic acid

C30H31NO8 — CID 13066467

About 2-[4-[(3R)-4-benzhydryloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutoxy]phenyl]-2-oxoacetic acid

2-[4-[(3R)-4-benzhydryloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutoxy]phenyl]-2-oxoacetic acid (PubChem CID 13066467) has the molecular formula C30H31NO8 and a molecular weight of 533.58 g/mol. Its IUPAC name is 2-[4-[(3R)-4-benzhydryloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutoxy]phenyl]-2-oxoacetic acid.

Molecular Properties

• Compound Name: 2-[4-[(3R)-4-benzhydryloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutoxy]phenyl]-2-oxoacetic acid
• PubChem CID: 13066467
• Molecular Formula: C30H31NO8
• Molecular Weight: 533.58 g/mol
• Exact Mass: 533.20
• IUPAC Name: 2-[4-[(3R)-4-benzhydryloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutoxy]phenyl]-2-oxoacetic acid
• SMILES: CC(C)(C)OC(=O)N[C@H](CCOc1ccc(C(=O)C(=O)O)cc1)C(=O)OC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C30H31NO8/c1-30(2,3)39-29(36)31-24(18-19-37-23-16-14-20(15-17-23)25(32)27(33)34)28(35)38-26(21-10-6-4-7-11-21)22-12-8-5-9-13-22/h4-17,24,26H,18-19H2,1-3H3,(H,31,36)(H,33,34)/t24-/m1/s1
• InChIKey: BOHDYKXRGVDLMV-XMMPIXPASA-N
• XLogP: 4.95
• TPSA: 128.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.58
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3R)-4-benzhydryloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutoxy]phenyl]-2-oxoacetic acid?

The IUPAC name of 2-[4-[(3R)-4-benzhydryloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutoxy]phenyl]-2-oxoacetic acid (CID 13066467) is 2-[4-[(3R)-4-benzhydryloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutoxy]phenyl]-2-oxoacetic acid.

What is the SMILES notation for 2-[4-[(3R)-4-benzhydryloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutoxy]phenyl]-2-oxoacetic acid?

The canonical SMILES for 2-[4-[(3R)-4-benzhydryloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutoxy]phenyl]-2-oxoacetic acid is CC(C)(C)OC(=O)N[C@H](CCOc1ccc(C(=O)C(=O)O)cc1)C(=O)OC(c1ccccc1)c1ccccc1.

What is the InChIKey of 2-[4-[(3R)-4-benzhydryloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutoxy]phenyl]-2-oxoacetic acid?

The InChIKey is BOHDYKXRGVDLMV-XMMPIXPASA-N. The full InChI is InChI=1S/C30H31NO8/c1-30(2,3)39-29(36)31-24(18-19-37-23-16-14-20(15-17-23)25(32)27(33)34)28(35)38-26(21-10-6-4-7-11-21)22-12-8-5-9-13-22/h4-17,24,26H,18-19H2,1-3H3,(H,31,36)(H,33,34)/t24-/m1/s1.

What are the key properties of 2-[4-[(3R)-4-benzhydryloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutoxy]phenyl]-2-oxoacetic acid?

2-[4-[(3R)-4-benzhydryloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutoxy]phenyl]-2-oxoacetic acid has a molecular weight of 533.58 g/mol, XLogP of 4.95, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(3R)-4-benzhydryloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutoxy]phenyl]-2-oxoacetic acid is sourced from PubChem (CID 13066467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).