(2S)-3-[4-[2-[butyl-[(4-propan-2-ylphenyl)methyl]amino]-2-oxoethoxy]phenyl]-2-ethoxypropanoic acid

C27H37NO5 — CID 11363054

About (2S)-3-[4-[2-[butyl-[(4-propan-2-ylphenyl)methyl]amino]-2-oxoethoxy]phenyl]-2-ethoxypropanoic acid

(2S)-3-[4-[2-[butyl-[(4-propan-2-ylphenyl)methyl]amino]-2-oxoethoxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 11363054) has the molecular formula C27H37NO5 and a molecular weight of 455.60 g/mol. Its IUPAC name is (2S)-3-[4-[2-[butyl-[(4-propan-2-ylphenyl)methyl]amino]-2-oxoethoxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[4-[2-[butyl-[(4-propan-2-ylphenyl)methyl]amino]-2-oxoethoxy]phenyl]-2-ethoxypropanoic acid
• PubChem CID: 11363054
• Molecular Formula: C27H37NO5
• Molecular Weight: 455.60 g/mol
• Exact Mass: 455.27
• IUPAC Name: (2S)-3-[4-[2-[butyl-[(4-propan-2-ylphenyl)methyl]amino]-2-oxoethoxy]phenyl]-2-ethoxypropanoic acid
• SMILES: CCCCN(Cc1ccc(C(C)C)cc1)C(=O)COc1ccc(C[C@H](OCC)C(=O)O)cc1
• InChI: InChI=1S/C27H37NO5/c1-5-7-16-28(18-22-8-12-23(13-9-22)20(3)4)26(29)19-33-24-14-10-21(11-15-24)17-25(27(30)31)32-6-2/h8-15,20,25H,5-7,16-19H2,1-4H3,(H,30,31)/t25-/m0/s1
• InChIKey: NFPPLGLLIARYBQ-VWLOTQADSA-N
• XLogP: 5.05
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.60
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[2-[butyl-[(4-propan-2-ylphenyl)methyl]amino]-2-oxoethoxy]phenyl]-2-ethoxypropanoic acid?

The IUPAC name of (2S)-3-[4-[2-[butyl-[(4-propan-2-ylphenyl)methyl]amino]-2-oxoethoxy]phenyl]-2-ethoxypropanoic acid (CID 11363054) is (2S)-3-[4-[2-[butyl-[(4-propan-2-ylphenyl)methyl]amino]-2-oxoethoxy]phenyl]-2-ethoxypropanoic acid.

What is the SMILES notation for (2S)-3-[4-[2-[butyl-[(4-propan-2-ylphenyl)methyl]amino]-2-oxoethoxy]phenyl]-2-ethoxypropanoic acid?

The canonical SMILES for (2S)-3-[4-[2-[butyl-[(4-propan-2-ylphenyl)methyl]amino]-2-oxoethoxy]phenyl]-2-ethoxypropanoic acid is CCCCN(Cc1ccc(C(C)C)cc1)C(=O)COc1ccc(C[C@H](OCC)C(=O)O)cc1.

What is the InChIKey of (2S)-3-[4-[2-[butyl-[(4-propan-2-ylphenyl)methyl]amino]-2-oxoethoxy]phenyl]-2-ethoxypropanoic acid?

The InChIKey is NFPPLGLLIARYBQ-VWLOTQADSA-N. The full InChI is InChI=1S/C27H37NO5/c1-5-7-16-28(18-22-8-12-23(13-9-22)20(3)4)26(29)19-33-24-14-10-21(11-15-24)17-25(27(30)31)32-6-2/h8-15,20,25H,5-7,16-19H2,1-4H3,(H,30,31)/t25-/m0/s1.

What are the key properties of (2S)-3-[4-[2-[butyl-[(4-propan-2-ylphenyl)methyl]amino]-2-oxoethoxy]phenyl]-2-ethoxypropanoic acid?

(2S)-3-[4-[2-[butyl-[(4-propan-2-ylphenyl)methyl]amino]-2-oxoethoxy]phenyl]-2-ethoxypropanoic acid has a molecular weight of 455.60 g/mol, XLogP of 5.05, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[4-[2-[butyl-[(4-propan-2-ylphenyl)methyl]amino]-2-oxoethoxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 11363054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).