(2S)-2-[[4-[[1-amino-3-(4-fluorophenyl)-3-oxopropylidene]amino]phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoic acid

C30H32FN3O5 — CID 122668585

About (2S)-2-[[4-[[1-amino-3-(4-fluorophenyl)-3-oxopropylidene]amino]phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoic acid

(2S)-2-[[4-[[1-amino-3-(4-fluorophenyl)-3-oxopropylidene]amino]phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoic acid (PubChem CID 122668585) has the molecular formula C30H32FN3O5 and a molecular weight of 533.60 g/mol. Its IUPAC name is (2S)-2-[[4-[[1-amino-3-(4-fluorophenyl)-3-oxopropylidene]amino]phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[4-[[1-amino-3-(4-fluorophenyl)-3-oxopropylidene]amino]phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoic acid
• PubChem CID: 122668585
• Molecular Formula: C30H32FN3O5
• Molecular Weight: 533.60 g/mol
• Exact Mass: 533.23
• IUPAC Name: (2S)-2-[[4-[[1-amino-3-(4-fluorophenyl)-3-oxopropylidene]amino]phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoic acid
• SMILES: CC(C)(C)OC(=O)N(Cc1ccc(/N=C(\N)CC(=O)c2ccc(F)cc2)cc1)[C@@H](Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C30H32FN3O5/c1-30(2,3)39-29(38)34(25(28(36)37)17-20-7-5-4-6-8-20)19-21-9-15-24(16-10-21)33-27(32)18-26(35)22-11-13-23(31)14-12-22/h4-16,25H,17-19H2,1-3H3,(H2,32,33)(H,36,37)/t25-/m0/s1
• InChIKey: FWWCJAQPADMYID-VWLOTQADSA-N
• XLogP: 5.52
• TPSA: 122.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.60
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[[1-amino-3-(4-fluorophenyl)-3-oxopropylidene]amino]phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoic acid?

The IUPAC name of (2S)-2-[[4-[[1-amino-3-(4-fluorophenyl)-3-oxopropylidene]amino]phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoic acid (CID 122668585) is (2S)-2-[[4-[[1-amino-3-(4-fluorophenyl)-3-oxopropylidene]amino]phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoic acid.

What is the SMILES notation for (2S)-2-[[4-[[1-amino-3-(4-fluorophenyl)-3-oxopropylidene]amino]phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoic acid?

The canonical SMILES for (2S)-2-[[4-[[1-amino-3-(4-fluorophenyl)-3-oxopropylidene]amino]phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoic acid is CC(C)(C)OC(=O)N(Cc1ccc(/N=C(\N)CC(=O)c2ccc(F)cc2)cc1)[C@@H](Cc1ccccc1)C(=O)O.

What is the InChIKey of (2S)-2-[[4-[[1-amino-3-(4-fluorophenyl)-3-oxopropylidene]amino]phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoic acid?

The InChIKey is FWWCJAQPADMYID-VWLOTQADSA-N. The full InChI is InChI=1S/C30H32FN3O5/c1-30(2,3)39-29(38)34(25(28(36)37)17-20-7-5-4-6-8-20)19-21-9-15-24(16-10-21)33-27(32)18-26(35)22-11-13-23(31)14-12-22/h4-16,25H,17-19H2,1-3H3,(H2,32,33)(H,36,37)/t25-/m0/s1.

What are the key properties of (2S)-2-[[4-[[1-amino-3-(4-fluorophenyl)-3-oxopropylidene]amino]phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoic acid?

(2S)-2-[[4-[[1-amino-3-(4-fluorophenyl)-3-oxopropylidene]amino]phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoic acid has a molecular weight of 533.60 g/mol, XLogP of 5.52, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-[[1-amino-3-(4-fluorophenyl)-3-oxopropylidene]amino]phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 122668585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).