benzyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(2-chloroacetyl)oxypropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate

C29H36ClN3O7 — CID 59706068

About benzyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(2-chloroacetyl)oxypropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate

benzyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(2-chloroacetyl)oxypropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate (PubChem CID 59706068) has the molecular formula C29H36ClN3O7 and a molecular weight of 574.07 g/mol. Its IUPAC name is benzyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(2-chloroacetyl)oxypropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: benzyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(2-chloroacetyl)oxypropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate
• PubChem CID: 59706068
• Molecular Formula: C29H36ClN3O7
• Molecular Weight: 574.07 g/mol
• Exact Mass: 573.22
• IUPAC Name: benzyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(2-chloroacetyl)oxypropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate
• SMILES: CC(=O)N[C@@H](COC(=O)CCl)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C29H36ClN3O7/c1-19(2)14-23(32-28(37)25(31-20(3)34)18-39-26(35)16-30)27(36)33-24(15-21-10-6-4-7-11-21)29(38)40-17-22-12-8-5-9-13-22/h4-13,19,23-25H,14-18H2,1-3H3,(H,31,34)(H,32,37)(H,33,36)/t23-,24-,25-/m0/s1
• InChIKey: PZTMSNKISJGCPJ-SDHOMARFSA-N
• XLogP: 2.27
• TPSA: 139.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.07
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(2-chloroacetyl)oxypropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate?

The IUPAC name of benzyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(2-chloroacetyl)oxypropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate (CID 59706068) is benzyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(2-chloroacetyl)oxypropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate.

What is the SMILES notation for benzyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(2-chloroacetyl)oxypropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate?

The canonical SMILES for benzyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(2-chloroacetyl)oxypropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate is CC(=O)N[C@@H](COC(=O)CCl)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1.

What is the InChIKey of benzyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(2-chloroacetyl)oxypropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate?

The InChIKey is PZTMSNKISJGCPJ-SDHOMARFSA-N. The full InChI is InChI=1S/C29H36ClN3O7/c1-19(2)14-23(32-28(37)25(31-20(3)34)18-39-26(35)16-30)27(36)33-24(15-21-10-6-4-7-11-21)29(38)40-17-22-12-8-5-9-13-22/h4-13,19,23-25H,14-18H2,1-3H3,(H,31,34)(H,32,37)(H,33,36)/t23-,24-,25-/m0/s1.

What are the key properties of benzyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(2-chloroacetyl)oxypropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate?

benzyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(2-chloroacetyl)oxypropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate has a molecular weight of 574.07 g/mol, XLogP of 2.27, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(2-chloroacetyl)oxypropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 59706068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).