[(2R)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate

C₂₁H₂₂ClNO₄S — CID 7238161

About [(2R)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate

[(2R)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate (PubChem CID 7238161) has the molecular formula C₂₁H₂₂ClNO₄S and a molecular weight of 419.93 g/mol. Its IUPAC name is [(2R)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate.

Molecular Properties

• Compound Name: [(2R)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate
• PubChem CID: 7238161
• Molecular Formula: C₂₁H₂₂ClNO₄S
• Molecular Weight: 419.93 g/mol
• Exact Mass: 419.10
• IUPAC Name: [(2R)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate
• SMILES: C[C@@H](OC(=O)CCC(=O)c1ccc(Cl)s1)C(=O)N[C@H]1CCCc2ccccc21
• InChI: InChI=1S/C21H22ClNO4S/c1-13(27-20(25)12-9-17(24)18-10-11-19(22)28-18)21(26)23-16-8-4-6-14-5-2-3-7-15(14)16/h2-3,5,7,10-11,13,16H,4,6,8-9,12H2,1H3,(H,23,26)/t13-,16+/m1/s1
• InChIKey: GEWHYUUKVGFNHY-CJNGLKHVSA-N
• XLogP: 4.49
• TPSA: 72.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.93
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate?

The IUPAC name of [(2R)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate (CID 7238161) is [(2R)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate.

What is the SMILES notation for [(2R)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate?

The canonical SMILES for [(2R)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate is C[C@@H](OC(=O)CCC(=O)c1ccc(Cl)s1)C(=O)N[C@H]1CCCc2ccccc21.

What is the InChIKey of [(2R)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate?

The InChIKey is GEWHYUUKVGFNHY-CJNGLKHVSA-N. The full InChI is InChI=1S/C21H22ClNO4S/c1-13(27-20(25)12-9-17(24)18-10-11-19(22)28-18)21(26)23-16-8-4-6-14-5-2-3-7-15(14)16/h2-3,5,7,10-11,13,16H,4,6,8-9,12H2,1H3,(H,23,26)/t13-,16+/m1/s1.

What are the key properties of [(2R)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate?

[(2R)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate has a molecular weight of 419.93 g/mol, XLogP of 4.49, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate is sourced from PubChem (CID 7238161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 7238161 — identifiers, structure, computed properties (public domain)

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