Methyl (2S,3S)-1-[(4-methoxyphenyl)methyl]-3-methyl-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-4-oxoazetidine-2-carboxylate

C₂₁H₂₉NO₆ — CID 56683740

About Methyl (2S,3S)-1-[(4-methoxyphenyl)methyl]-3-methyl-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-4-oxoazetidine-2-carboxylate

Methyl (2S,3S)-1-[(4-methoxyphenyl)methyl]-3-methyl-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-4-oxoazetidine-2-carboxylate (PubChem CID 56683740) has the molecular formula C₂₁H₂₉NO₆ and a molecular weight of 391.46 g/mol. Its IUPAC name is methyl (2S,3S)-1-[(4-methoxyphenyl)methyl]-3-methyl-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-4-oxoazetidine-2-carboxylate.

Molecular Properties

• Compound Name: Methyl (2S,3S)-1-[(4-methoxyphenyl)methyl]-3-methyl-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-4-oxoazetidine-2-carboxylate
• PubChem CID: 56683740
• Molecular Formula: C₂₁H₂₉NO₆
• Molecular Weight: 391.46 g/mol
• Exact Mass: 391.20
• IUPAC Name: methyl (2S,3S)-1-[(4-methoxyphenyl)methyl]-3-methyl-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-4-oxoazetidine-2-carboxylate
• SMILES: COC(=O)[C@]1(CCC(=O)OC(C)(C)C)[C@H](C)C(=O)N1Cc1ccc(OC)cc1
• InChI: InChI=1S/C21H29NO6/c1-14-18(24)22(13-15-7-9-16(26-5)10-8-15)21(14,19(25)27-6)12-11-17(23)28-20(2,3)4/h7-10,14H,11-13H2,1-6H3/t14-,21+/m1/s1
• InChIKey: FOGRDLRBGQSAET-SZNDQCEHSA-N
• XLogP: 2.71
• TPSA: 82.14 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	391.46
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of Methyl (2S,3S)-1-[(4-methoxyphenyl)methyl]-3-methyl-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-4-oxoazetidine-2-carboxylate?

The IUPAC name of Methyl (2S,3S)-1-[(4-methoxyphenyl)methyl]-3-methyl-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-4-oxoazetidine-2-carboxylate (CID 56683740) is methyl (2S,3S)-1-[(4-methoxyphenyl)methyl]-3-methyl-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-4-oxoazetidine-2-carboxylate.

What is the SMILES notation for Methyl (2S,3S)-1-[(4-methoxyphenyl)methyl]-3-methyl-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-4-oxoazetidine-2-carboxylate?

The canonical SMILES for Methyl (2S,3S)-1-[(4-methoxyphenyl)methyl]-3-methyl-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-4-oxoazetidine-2-carboxylate is COC(=O)[C@]1(CCC(=O)OC(C)(C)C)[C@H](C)C(=O)N1Cc1ccc(OC)cc1.

What is the InChIKey of Methyl (2S,3S)-1-[(4-methoxyphenyl)methyl]-3-methyl-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-4-oxoazetidine-2-carboxylate?

The InChIKey is FOGRDLRBGQSAET-SZNDQCEHSA-N. The full InChI is InChI=1S/C21H29NO6/c1-14-18(24)22(13-15-7-9-16(26-5)10-8-15)21(14,19(25)27-6)12-11-17(23)28-20(2,3)4/h7-10,14H,11-13H2,1-6H3/t14-,21+/m1/s1.

What are the key properties of Methyl (2S,3S)-1-[(4-methoxyphenyl)methyl]-3-methyl-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-4-oxoazetidine-2-carboxylate?

Methyl (2S,3S)-1-[(4-methoxyphenyl)methyl]-3-methyl-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-4-oxoazetidine-2-carboxylate has a molecular weight of 391.46 g/mol, XLogP of 2.71, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl (2S,3S)-1-[(4-methoxyphenyl)methyl]-3-methyl-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-4-oxoazetidine-2-carboxylate is sourced from PubChem (CID 56683740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 56683740 — identifiers, structure, computed properties (public domain)

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