[(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate

C25H29NO5 — CID 7654062

About [(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate

[(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate (PubChem CID 7654062) has the molecular formula C25H29NO5 and a molecular weight of 423.51 g/mol. Its IUPAC name is [(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
• PubChem CID: 7654062
• Molecular Formula: C25H29NO5
• Molecular Weight: 423.51 g/mol
• Exact Mass: 423.20
• IUPAC Name: [(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
• SMILES: CCOc1ccc(/C=C/C(=O)O[C@@H](C)C(=O)N[C@H]2CCCc3ccccc32)cc1OC
• InChI: InChI=1S/C25H29NO5/c1-4-30-22-14-12-18(16-23(22)29-3)13-15-24(27)31-17(2)25(28)26-21-11-7-9-19-8-5-6-10-20(19)21/h5-6,8,10,12-17,21H,4,7,9,11H2,1-3H3,(H,26,28)/b15-13+/t17-,21-/m0/s1
• InChIKey: PCABIKSPAFKEGO-ZSCJNGCASA-N
• XLogP: 4.23
• TPSA: 73.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.51
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate?

The IUPAC name of [(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate (CID 7654062) is [(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate.

What is the SMILES notation for [(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate?

The canonical SMILES for [(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate is CCOc1ccc(/C=C/C(=O)O[C@@H](C)C(=O)N[C@H]2CCCc3ccccc32)cc1OC.

What is the InChIKey of [(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate?

The InChIKey is PCABIKSPAFKEGO-ZSCJNGCASA-N. The full InChI is InChI=1S/C25H29NO5/c1-4-30-22-14-12-18(16-23(22)29-3)13-15-24(27)31-17(2)25(28)26-21-11-7-9-19-8-5-6-10-20(19)21/h5-6,8,10,12-17,21H,4,7,9,11H2,1-3H3,(H,26,28)/b15-13+/t17-,21-/m0/s1.

What are the key properties of [(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate?

[(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate has a molecular weight of 423.51 g/mol, XLogP of 4.23, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 7654062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).