methyl (2S)-3-amino-2-[[4-[4-[(2S)-3-hydroxy-2-(hydroxymethyl)cyclobutyl]buta-1,3-diynyl]benzoyl]amino]-3-methylbutanoate

C22H26N2O5 — CID 118177941

About methyl (2S)-3-amino-2-[[4-[4-[(2S)-3-hydroxy-2-(hydroxymethyl)cyclobutyl]buta-1,3-diynyl]benzoyl]amino]-3-methylbutanoate

methyl (2S)-3-amino-2-[[4-[4-[(2S)-3-hydroxy-2-(hydroxymethyl)cyclobutyl]buta-1,3-diynyl]benzoyl]amino]-3-methylbutanoate (PubChem CID 118177941) has the molecular formula C22H26N2O5 and a molecular weight of 398.46 g/mol. Its IUPAC name is methyl (2S)-3-amino-2-[[4-[4-[(2S)-3-hydroxy-2-(hydroxymethyl)cyclobutyl]buta-1,3-diynyl]benzoyl]amino]-3-methylbutanoate.

Molecular Properties

• Compound Name: methyl (2S)-3-amino-2-[[4-[4-[(2S)-3-hydroxy-2-(hydroxymethyl)cyclobutyl]buta-1,3-diynyl]benzoyl]amino]-3-methylbutanoate
• PubChem CID: 118177941
• Molecular Formula: C22H26N2O5
• Molecular Weight: 398.46 g/mol
• Exact Mass: 398.18
• IUPAC Name: methyl (2S)-3-amino-2-[[4-[4-[(2S)-3-hydroxy-2-(hydroxymethyl)cyclobutyl]buta-1,3-diynyl]benzoyl]amino]-3-methylbutanoate
• SMILES: COC(=O)[C@@H](NC(=O)c1ccc(C#CC#CC2CC(O)[C@@H]2CO)cc1)C(C)(C)N
• InChI: InChI=1S/C22H26N2O5/c1-22(2,23)19(21(28)29-3)24-20(27)15-10-8-14(9-11-15)6-4-5-7-16-12-18(26)17(16)13-25/h8-11,16-19,25-26H,12-13,23H2,1-3H3,(H,24,27)/t16?,17-,18?,19-/m1/s1
• InChIKey: XNGBTJKGBSQDOP-JWHDQAAXSA-N
• XLogP: 0.04
• TPSA: 121.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.46
LogP ≤ 5	0.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-amino-2-[[4-[4-[(2S)-3-hydroxy-2-(hydroxymethyl)cyclobutyl]buta-1,3-diynyl]benzoyl]amino]-3-methylbutanoate?

The IUPAC name of methyl (2S)-3-amino-2-[[4-[4-[(2S)-3-hydroxy-2-(hydroxymethyl)cyclobutyl]buta-1,3-diynyl]benzoyl]amino]-3-methylbutanoate (CID 118177941) is methyl (2S)-3-amino-2-[[4-[4-[(2S)-3-hydroxy-2-(hydroxymethyl)cyclobutyl]buta-1,3-diynyl]benzoyl]amino]-3-methylbutanoate.

What is the SMILES notation for methyl (2S)-3-amino-2-[[4-[4-[(2S)-3-hydroxy-2-(hydroxymethyl)cyclobutyl]buta-1,3-diynyl]benzoyl]amino]-3-methylbutanoate?

The canonical SMILES for methyl (2S)-3-amino-2-[[4-[4-[(2S)-3-hydroxy-2-(hydroxymethyl)cyclobutyl]buta-1,3-diynyl]benzoyl]amino]-3-methylbutanoate is COC(=O)[C@@H](NC(=O)c1ccc(C#CC#CC2CC(O)[C@@H]2CO)cc1)C(C)(C)N.

What is the InChIKey of methyl (2S)-3-amino-2-[[4-[4-[(2S)-3-hydroxy-2-(hydroxymethyl)cyclobutyl]buta-1,3-diynyl]benzoyl]amino]-3-methylbutanoate?

The InChIKey is XNGBTJKGBSQDOP-JWHDQAAXSA-N. The full InChI is InChI=1S/C22H26N2O5/c1-22(2,23)19(21(28)29-3)24-20(27)15-10-8-14(9-11-15)6-4-5-7-16-12-18(26)17(16)13-25/h8-11,16-19,25-26H,12-13,23H2,1-3H3,(H,24,27)/t16?,17-,18?,19-/m1/s1.

What are the key properties of methyl (2S)-3-amino-2-[[4-[4-[(2S)-3-hydroxy-2-(hydroxymethyl)cyclobutyl]buta-1,3-diynyl]benzoyl]amino]-3-methylbutanoate?

methyl (2S)-3-amino-2-[[4-[4-[(2S)-3-hydroxy-2-(hydroxymethyl)cyclobutyl]buta-1,3-diynyl]benzoyl]amino]-3-methylbutanoate has a molecular weight of 398.46 g/mol, XLogP of 0.04, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-3-amino-2-[[4-[4-[(2S)-3-hydroxy-2-(hydroxymethyl)cyclobutyl]buta-1,3-diynyl]benzoyl]amino]-3-methylbutanoate is sourced from PubChem (CID 118177941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).