(2S)-3-amino-2-[[4-[4-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]benzoyl]amino]-2,3-dimethylbutanoic acid

C21H24N2O4 — CID 118237050

About (2S)-3-amino-2-[[4-[4-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]benzoyl]amino]-2,3-dimethylbutanoic acid

(2S)-3-amino-2-[[4-[4-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]benzoyl]amino]-2,3-dimethylbutanoic acid (PubChem CID 118237050) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is (2S)-3-amino-2-[[4-[4-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]benzoyl]amino]-2,3-dimethylbutanoic acid.

Molecular Properties

• Compound Name: (2S)-3-amino-2-[[4-[4-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]benzoyl]amino]-2,3-dimethylbutanoic acid
• PubChem CID: 118237050
• Molecular Formula: C21H24N2O4
• Molecular Weight: 368.43 g/mol
• Exact Mass: 368.17
• IUPAC Name: (2S)-3-amino-2-[[4-[4-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]benzoyl]amino]-2,3-dimethylbutanoic acid
• SMILES: CC(C)(N)[C@](C)(NC(=O)c1ccc(C#CC#C[C@@H]2C[C@H]2CO)cc1)C(=O)O
• InChI: InChI=1S/C21H24N2O4/c1-20(2,22)21(3,19(26)27)23-18(25)15-10-8-14(9-11-15)6-4-5-7-16-12-17(16)13-24/h8-11,16-17,24H,12-13,22H2,1-3H3,(H,23,25)(H,26,27)/t16-,17+,21-/m1/s1
• InChIKey: HRZDWESQIJMMOS-LLGFUMIMSA-N
• XLogP: 0.98
• TPSA: 112.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	368.43
LogP ≤ 5	0.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-3-amino-2-[[4-[4-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]benzoyl]amino]-2,3-dimethylbutanoic acid?

The IUPAC name of (2S)-3-amino-2-[[4-[4-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]benzoyl]amino]-2,3-dimethylbutanoic acid (CID 118237050) is (2S)-3-amino-2-[[4-[4-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]benzoyl]amino]-2,3-dimethylbutanoic acid.

What is the SMILES notation for (2S)-3-amino-2-[[4-[4-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]benzoyl]amino]-2,3-dimethylbutanoic acid?

The canonical SMILES for (2S)-3-amino-2-[[4-[4-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]benzoyl]amino]-2,3-dimethylbutanoic acid is CC(C)(N)[C@](C)(NC(=O)c1ccc(C#CC#C[C@@H]2C[C@H]2CO)cc1)C(=O)O.

What is the InChIKey of (2S)-3-amino-2-[[4-[4-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]benzoyl]amino]-2,3-dimethylbutanoic acid?

The InChIKey is HRZDWESQIJMMOS-LLGFUMIMSA-N. The full InChI is InChI=1S/C21H24N2O4/c1-20(2,22)21(3,19(26)27)23-18(25)15-10-8-14(9-11-15)6-4-5-7-16-12-17(16)13-24/h8-11,16-17,24H,12-13,22H2,1-3H3,(H,23,25)(H,26,27)/t16-,17+,21-/m1/s1.

What are the key properties of (2S)-3-amino-2-[[4-[4-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]benzoyl]amino]-2,3-dimethylbutanoic acid?

(2S)-3-amino-2-[[4-[4-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]benzoyl]amino]-2,3-dimethylbutanoic acid has a molecular weight of 368.43 g/mol, XLogP of 0.98, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-amino-2-[[4-[4-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]benzoyl]amino]-2,3-dimethylbutanoic acid is sourced from PubChem (CID 118237050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).