(4-methoxyphenyl)methyl (2S)-2-[[(2S)-1-(2-methyl-3-propanoylsulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoate

C29H36N2O6S — CID 88754443

About (4-methoxyphenyl)methyl (2S)-2-[[(2S)-1-(2-methyl-3-propanoylsulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoate

(4-methoxyphenyl)methyl (2S)-2-[[(2S)-1-(2-methyl-3-propanoylsulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoate (PubChem CID 88754443) has the molecular formula C29H36N2O6S and a molecular weight of 540.68 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl (2S)-2-[[(2S)-1-(2-methyl-3-propanoylsulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: (4-methoxyphenyl)methyl (2S)-2-[[(2S)-1-(2-methyl-3-propanoylsulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoate
• PubChem CID: 88754443
• Molecular Formula: C29H36N2O6S
• Molecular Weight: 540.68 g/mol
• Exact Mass: 540.23
• IUPAC Name: (4-methoxyphenyl)methyl (2S)-2-[[(2S)-1-(2-methyl-3-propanoylsulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoate
• SMILES: CCC(=O)SCC(C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccc(OC)cc1
• InChI: InChI=1S/C29H36N2O6S/c1-4-26(32)38-19-20(2)28(34)31-16-8-11-25(31)27(33)30-24(17-21-9-6-5-7-10-21)29(35)37-18-22-12-14-23(36-3)15-13-22/h5-7,9-10,12-15,20,24-25H,4,8,11,16-19H2,1-3H3,(H,30,33)/t20?,24-,25-/m0/s1
• InChIKey: CDCFZDOGGZIJNU-PTOFZMKOSA-N
• XLogP: 3.76
• TPSA: 102.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.68
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl (2S)-2-[[(2S)-1-(2-methyl-3-propanoylsulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoate?

The IUPAC name of (4-methoxyphenyl)methyl (2S)-2-[[(2S)-1-(2-methyl-3-propanoylsulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoate (CID 88754443) is (4-methoxyphenyl)methyl (2S)-2-[[(2S)-1-(2-methyl-3-propanoylsulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoate.

What is the SMILES notation for (4-methoxyphenyl)methyl (2S)-2-[[(2S)-1-(2-methyl-3-propanoylsulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoate?

The canonical SMILES for (4-methoxyphenyl)methyl (2S)-2-[[(2S)-1-(2-methyl-3-propanoylsulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoate is CCC(=O)SCC(C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccc(OC)cc1.

What is the InChIKey of (4-methoxyphenyl)methyl (2S)-2-[[(2S)-1-(2-methyl-3-propanoylsulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoate?

The InChIKey is CDCFZDOGGZIJNU-PTOFZMKOSA-N. The full InChI is InChI=1S/C29H36N2O6S/c1-4-26(32)38-19-20(2)28(34)31-16-8-11-25(31)27(33)30-24(17-21-9-6-5-7-10-21)29(35)37-18-22-12-14-23(36-3)15-13-22/h5-7,9-10,12-15,20,24-25H,4,8,11,16-19H2,1-3H3,(H,30,33)/t20?,24-,25-/m0/s1.

What are the key properties of (4-methoxyphenyl)methyl (2S)-2-[[(2S)-1-(2-methyl-3-propanoylsulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoate?

(4-methoxyphenyl)methyl (2S)-2-[[(2S)-1-(2-methyl-3-propanoylsulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoate has a molecular weight of 540.68 g/mol, XLogP of 3.76, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4-methoxyphenyl)methyl (2S)-2-[[(2S)-1-(2-methyl-3-propanoylsulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 88754443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).