(E)-5-benzylsulfanyl-3-[[(2S)-2-[[2-[5-(carboxymethoxy)-2-ethoxyphenyl]acetyl]amino]-3-methylbutanoyl]amino]-4-oxopent-2-enoic acid

C29H34N2O9S — CID 59954132

About (E)-5-benzylsulfanyl-3-[[(2S)-2-[[2-[5-(carboxymethoxy)-2-ethoxyphenyl]acetyl]amino]-3-methylbutanoyl]amino]-4-oxopent-2-enoic acid

(E)-5-benzylsulfanyl-3-[[(2S)-2-[[2-[5-(carboxymethoxy)-2-ethoxyphenyl]acetyl]amino]-3-methylbutanoyl]amino]-4-oxopent-2-enoic acid (PubChem CID 59954132) has the molecular formula C29H34N2O9S and a molecular weight of 586.66 g/mol. Its IUPAC name is (E)-5-benzylsulfanyl-3-[[(2S)-2-[[2-[5-(carboxymethoxy)-2-ethoxyphenyl]acetyl]amino]-3-methylbutanoyl]amino]-4-oxopent-2-enoic acid.

Molecular Properties

• Compound Name: (E)-5-benzylsulfanyl-3-[[(2S)-2-[[2-[5-(carboxymethoxy)-2-ethoxyphenyl]acetyl]amino]-3-methylbutanoyl]amino]-4-oxopent-2-enoic acid
• PubChem CID: 59954132
• Molecular Formula: C29H34N2O9S
• Molecular Weight: 586.66 g/mol
• Exact Mass: 586.20
• IUPAC Name: (E)-5-benzylsulfanyl-3-[[(2S)-2-[[2-[5-(carboxymethoxy)-2-ethoxyphenyl]acetyl]amino]-3-methylbutanoyl]amino]-4-oxopent-2-enoic acid
• SMILES: CCOc1ccc(OCC(=O)O)cc1CC(=O)N[C@H](C(=O)N/C(=C/C(=O)O)C(=O)CSCc1ccccc1)C(C)C
• InChI: InChI=1S/C29H34N2O9S/c1-4-39-24-11-10-21(40-15-27(36)37)12-20(24)13-25(33)31-28(18(2)3)29(38)30-22(14-26(34)35)23(32)17-41-16-19-8-6-5-7-9-19/h5-12,14,18,28H,4,13,15-17H2,1-3H3,(H,30,38)(H,31,33)(H,34,35)(H,36,37)/b22-14+/t28-/m0/s1
• InChIKey: LIMNMWSVIQENCP-IKIXNTAXSA-N
• XLogP: 2.82
• TPSA: 168.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.66
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-5-benzylsulfanyl-3-[[(2S)-2-[[2-[5-(carboxymethoxy)-2-ethoxyphenyl]acetyl]amino]-3-methylbutanoyl]amino]-4-oxopent-2-enoic acid?

The IUPAC name of (E)-5-benzylsulfanyl-3-[[(2S)-2-[[2-[5-(carboxymethoxy)-2-ethoxyphenyl]acetyl]amino]-3-methylbutanoyl]amino]-4-oxopent-2-enoic acid (CID 59954132) is (E)-5-benzylsulfanyl-3-[[(2S)-2-[[2-[5-(carboxymethoxy)-2-ethoxyphenyl]acetyl]amino]-3-methylbutanoyl]amino]-4-oxopent-2-enoic acid.

What is the SMILES notation for (E)-5-benzylsulfanyl-3-[[(2S)-2-[[2-[5-(carboxymethoxy)-2-ethoxyphenyl]acetyl]amino]-3-methylbutanoyl]amino]-4-oxopent-2-enoic acid?

The canonical SMILES for (E)-5-benzylsulfanyl-3-[[(2S)-2-[[2-[5-(carboxymethoxy)-2-ethoxyphenyl]acetyl]amino]-3-methylbutanoyl]amino]-4-oxopent-2-enoic acid is CCOc1ccc(OCC(=O)O)cc1CC(=O)N[C@H](C(=O)N/C(=C/C(=O)O)C(=O)CSCc1ccccc1)C(C)C.

What is the InChIKey of (E)-5-benzylsulfanyl-3-[[(2S)-2-[[2-[5-(carboxymethoxy)-2-ethoxyphenyl]acetyl]amino]-3-methylbutanoyl]amino]-4-oxopent-2-enoic acid?

The InChIKey is LIMNMWSVIQENCP-IKIXNTAXSA-N. The full InChI is InChI=1S/C29H34N2O9S/c1-4-39-24-11-10-21(40-15-27(36)37)12-20(24)13-25(33)31-28(18(2)3)29(38)30-22(14-26(34)35)23(32)17-41-16-19-8-6-5-7-9-19/h5-12,14,18,28H,4,13,15-17H2,1-3H3,(H,30,38)(H,31,33)(H,34,35)(H,36,37)/b22-14+/t28-/m0/s1.

What are the key properties of (E)-5-benzylsulfanyl-3-[[(2S)-2-[[2-[5-(carboxymethoxy)-2-ethoxyphenyl]acetyl]amino]-3-methylbutanoyl]amino]-4-oxopent-2-enoic acid?

(E)-5-benzylsulfanyl-3-[[(2S)-2-[[2-[5-(carboxymethoxy)-2-ethoxyphenyl]acetyl]amino]-3-methylbutanoyl]amino]-4-oxopent-2-enoic acid has a molecular weight of 586.66 g/mol, XLogP of 2.82, 17 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-5-benzylsulfanyl-3-[[(2S)-2-[[2-[5-(carboxymethoxy)-2-ethoxyphenyl]acetyl]amino]-3-methylbutanoyl]amino]-4-oxopent-2-enoic acid is sourced from PubChem (CID 59954132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).