3-[[(2S)-2-[[1-(2,2-dimethylpropanoyloxymethoxy)-1-oxo-3-phenylpropan-2-yl]amino]-3-phenylpropanoyl]amino]butanoic acid

C28H36N2O7 — CID 70412017

About 3-[[(2S)-2-[[1-(2,2-dimethylpropanoyloxymethoxy)-1-oxo-3-phenylpropan-2-yl]amino]-3-phenylpropanoyl]amino]butanoic acid

3-[[(2S)-2-[[1-(2,2-dimethylpropanoyloxymethoxy)-1-oxo-3-phenylpropan-2-yl]amino]-3-phenylpropanoyl]amino]butanoic acid (PubChem CID 70412017) has the molecular formula C28H36N2O7 and a molecular weight of 512.60 g/mol. Its IUPAC name is 3-[[(2S)-2-[[1-(2,2-dimethylpropanoyloxymethoxy)-1-oxo-3-phenylpropan-2-yl]amino]-3-phenylpropanoyl]amino]butanoic acid.

Molecular Properties

• Compound Name: 3-[[(2S)-2-[[1-(2,2-dimethylpropanoyloxymethoxy)-1-oxo-3-phenylpropan-2-yl]amino]-3-phenylpropanoyl]amino]butanoic acid
• PubChem CID: 70412017
• Molecular Formula: C28H36N2O7
• Molecular Weight: 512.60 g/mol
• Exact Mass: 512.25
• IUPAC Name: 3-[[(2S)-2-[[1-(2,2-dimethylpropanoyloxymethoxy)-1-oxo-3-phenylpropan-2-yl]amino]-3-phenylpropanoyl]amino]butanoic acid
• SMILES: CC(CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(Cc1ccccc1)C(=O)OCOC(=O)C(C)(C)C
• InChI: InChI=1S/C28H36N2O7/c1-19(15-24(31)32)29-25(33)22(16-20-11-7-5-8-12-20)30-23(17-21-13-9-6-10-14-21)26(34)36-18-37-27(35)28(2,3)4/h5-14,19,22-23,30H,15-18H2,1-4H3,(H,29,33)(H,31,32)/t19?,22-,23?/m0/s1
• InChIKey: DLFOFKLUYDJHBJ-UTCTYZAISA-N
• XLogP: 2.87
• TPSA: 131.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.60
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-[[1-(2,2-dimethylpropanoyloxymethoxy)-1-oxo-3-phenylpropan-2-yl]amino]-3-phenylpropanoyl]amino]butanoic acid?

The IUPAC name of 3-[[(2S)-2-[[1-(2,2-dimethylpropanoyloxymethoxy)-1-oxo-3-phenylpropan-2-yl]amino]-3-phenylpropanoyl]amino]butanoic acid (CID 70412017) is 3-[[(2S)-2-[[1-(2,2-dimethylpropanoyloxymethoxy)-1-oxo-3-phenylpropan-2-yl]amino]-3-phenylpropanoyl]amino]butanoic acid.

What is the SMILES notation for 3-[[(2S)-2-[[1-(2,2-dimethylpropanoyloxymethoxy)-1-oxo-3-phenylpropan-2-yl]amino]-3-phenylpropanoyl]amino]butanoic acid?

The canonical SMILES for 3-[[(2S)-2-[[1-(2,2-dimethylpropanoyloxymethoxy)-1-oxo-3-phenylpropan-2-yl]amino]-3-phenylpropanoyl]amino]butanoic acid is CC(CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(Cc1ccccc1)C(=O)OCOC(=O)C(C)(C)C.

What is the InChIKey of 3-[[(2S)-2-[[1-(2,2-dimethylpropanoyloxymethoxy)-1-oxo-3-phenylpropan-2-yl]amino]-3-phenylpropanoyl]amino]butanoic acid?

The InChIKey is DLFOFKLUYDJHBJ-UTCTYZAISA-N. The full InChI is InChI=1S/C28H36N2O7/c1-19(15-24(31)32)29-25(33)22(16-20-11-7-5-8-12-20)30-23(17-21-13-9-6-10-14-21)26(34)36-18-37-27(35)28(2,3)4/h5-14,19,22-23,30H,15-18H2,1-4H3,(H,29,33)(H,31,32)/t19?,22-,23?/m0/s1.

What are the key properties of 3-[[(2S)-2-[[1-(2,2-dimethylpropanoyloxymethoxy)-1-oxo-3-phenylpropan-2-yl]amino]-3-phenylpropanoyl]amino]butanoic acid?

3-[[(2S)-2-[[1-(2,2-dimethylpropanoyloxymethoxy)-1-oxo-3-phenylpropan-2-yl]amino]-3-phenylpropanoyl]amino]butanoic acid has a molecular weight of 512.60 g/mol, XLogP of 2.87, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2S)-2-[[1-(2,2-dimethylpropanoyloxymethoxy)-1-oxo-3-phenylpropan-2-yl]amino]-3-phenylpropanoyl]amino]butanoic acid is sourced from PubChem (CID 70412017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).