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

C₂₁H₂₄ClNO₄S — CID 7238128

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

[(2S)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate (PubChem CID 7238128) has the molecular formula C₂₁H₂₄ClNO₄S and a molecular weight of 421.95 g/mol. Its IUPAC name is [(2S)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate.

Molecular Properties

• Compound Name: [(2S)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate
• PubChem CID: 7238128
• Molecular Formula: C₂₁H₂₄ClNO₄S
• Molecular Weight: 421.95 g/mol
• Exact Mass: 421.11
• IUPAC Name: [(2S)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate
• SMILES: C[C@H](CCc1ccccc1)NC(=O)[C@H](C)OC(=O)CCC(=O)c1ccc(Cl)s1
• InChI: InChI=1S/C21H24ClNO4S/c1-14(8-9-16-6-4-3-5-7-16)23-21(26)15(2)27-20(25)13-10-17(24)18-11-12-19(22)28-18/h3-7,11-12,14-15H,8-10,13H2,1-2H3,(H,23,26)/t14-,15+/m1/s1
• InChIKey: MPMLQPGUQILEQH-CABCVRRESA-N
• XLogP: 4.43
• TPSA: 72.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.95
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of [(2S)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate (CID 7238128) is [(2S)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate.

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

The canonical SMILES for [(2S)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate is C[C@H](CCc1ccccc1)NC(=O)[C@H](C)OC(=O)CCC(=O)c1ccc(Cl)s1.

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

The InChIKey is MPMLQPGUQILEQH-CABCVRRESA-N. The full InChI is InChI=1S/C21H24ClNO4S/c1-14(8-9-16-6-4-3-5-7-16)23-21(26)15(2)27-20(25)13-10-17(24)18-11-12-19(22)28-18/h3-7,11-12,14-15H,8-10,13H2,1-2H3,(H,23,26)/t14-,15+/m1/s1.

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

[(2S)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate has a molecular weight of 421.95 g/mol, XLogP of 4.43, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate is sourced from PubChem (CID 7238128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 7238128 — identifiers, structure, computed properties (public domain)

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