(2S)-2-[[1-naphthalen-1-yl-2-oxo-2-(propan-2-ylamino)ethyl]-(2-phenylethyl)amino]-3-phenylpropanoic acid

C32H34N2O3 — CID 11225670

About (2S)-2-[[1-naphthalen-1-yl-2-oxo-2-(propan-2-ylamino)ethyl]-(2-phenylethyl)amino]-3-phenylpropanoic acid

(2S)-2-[[1-naphthalen-1-yl-2-oxo-2-(propan-2-ylamino)ethyl]-(2-phenylethyl)amino]-3-phenylpropanoic acid (PubChem CID 11225670) has the molecular formula C32H34N2O3 and a molecular weight of 494.64 g/mol. Its IUPAC name is (2S)-2-[[1-naphthalen-1-yl-2-oxo-2-(propan-2-ylamino)ethyl]-(2-phenylethyl)amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[1-naphthalen-1-yl-2-oxo-2-(propan-2-ylamino)ethyl]-(2-phenylethyl)amino]-3-phenylpropanoic acid
• PubChem CID: 11225670
• Molecular Formula: C32H34N2O3
• Molecular Weight: 494.64 g/mol
• Exact Mass: 494.26
• IUPAC Name: (2S)-2-[[1-naphthalen-1-yl-2-oxo-2-(propan-2-ylamino)ethyl]-(2-phenylethyl)amino]-3-phenylpropanoic acid
• SMILES: CC(C)NC(=O)C(c1cccc2ccccc12)N(CCc1ccccc1)[C@@H](Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C32H34N2O3/c1-23(2)33-31(35)30(28-19-11-17-26-16-9-10-18-27(26)28)34(21-20-24-12-5-3-6-13-24)29(32(36)37)22-25-14-7-4-8-15-25/h3-19,23,29-30H,20-22H2,1-2H3,(H,33,35)(H,36,37)/t29-,30?/m0/s1
• InChIKey: KRQGBDTVANXOLT-UFXYQILXSA-N
• XLogP: 5.65
• TPSA: 69.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.64
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1-naphthalen-1-yl-2-oxo-2-(propan-2-ylamino)ethyl]-(2-phenylethyl)amino]-3-phenylpropanoic acid?

The IUPAC name of (2S)-2-[[1-naphthalen-1-yl-2-oxo-2-(propan-2-ylamino)ethyl]-(2-phenylethyl)amino]-3-phenylpropanoic acid (CID 11225670) is (2S)-2-[[1-naphthalen-1-yl-2-oxo-2-(propan-2-ylamino)ethyl]-(2-phenylethyl)amino]-3-phenylpropanoic acid.

What is the SMILES notation for (2S)-2-[[1-naphthalen-1-yl-2-oxo-2-(propan-2-ylamino)ethyl]-(2-phenylethyl)amino]-3-phenylpropanoic acid?

The canonical SMILES for (2S)-2-[[1-naphthalen-1-yl-2-oxo-2-(propan-2-ylamino)ethyl]-(2-phenylethyl)amino]-3-phenylpropanoic acid is CC(C)NC(=O)C(c1cccc2ccccc12)N(CCc1ccccc1)[C@@H](Cc1ccccc1)C(=O)O.

What is the InChIKey of (2S)-2-[[1-naphthalen-1-yl-2-oxo-2-(propan-2-ylamino)ethyl]-(2-phenylethyl)amino]-3-phenylpropanoic acid?

The InChIKey is KRQGBDTVANXOLT-UFXYQILXSA-N. The full InChI is InChI=1S/C32H34N2O3/c1-23(2)33-31(35)30(28-19-11-17-26-16-9-10-18-27(26)28)34(21-20-24-12-5-3-6-13-24)29(32(36)37)22-25-14-7-4-8-15-25/h3-19,23,29-30H,20-22H2,1-2H3,(H,33,35)(H,36,37)/t29-,30?/m0/s1.

What are the key properties of (2S)-2-[[1-naphthalen-1-yl-2-oxo-2-(propan-2-ylamino)ethyl]-(2-phenylethyl)amino]-3-phenylpropanoic acid?

(2S)-2-[[1-naphthalen-1-yl-2-oxo-2-(propan-2-ylamino)ethyl]-(2-phenylethyl)amino]-3-phenylpropanoic acid has a molecular weight of 494.64 g/mol, XLogP of 5.65, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[1-naphthalen-1-yl-2-oxo-2-(propan-2-ylamino)ethyl]-(2-phenylethyl)amino]-3-phenylpropanoic acid is sourced from PubChem (CID 11225670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).