(2S,4R)-4-amino-5-[4-hydroxy-3-[[(2S)-2-[[(2S)-2-(propanoylamino)propanoyl]amino]propanoyl]amino]phenyl]-2-methylpentanoic acid

C₂₁H₃₂N₄O₆ — CID 146638042

About (2S,4R)-4-amino-5-[4-hydroxy-3-[[(2S)-2-[[(2S)-2-(propanoylamino)propanoyl]amino]propanoyl]amino]phenyl]-2-methylpentanoic acid

(2S,4R)-4-amino-5-[4-hydroxy-3-[[(2S)-2-[[(2S)-2-(propanoylamino)propanoyl]amino]propanoyl]amino]phenyl]-2-methylpentanoic acid (PubChem CID 146638042) has the molecular formula C₂₁H₃₂N₄O₆ and a molecular weight of 436.51 g/mol. Its IUPAC name is (2S,4R)-4-amino-5-[4-hydroxy-3-[[(2S)-2-[[(2S)-2-(propanoylamino)propanoyl]amino]propanoyl]amino]phenyl]-2-methylpentanoic acid.

Molecular Properties

• Compound Name: (2S,4R)-4-amino-5-[4-hydroxy-3-[[(2S)-2-[[(2S)-2-(propanoylamino)propanoyl]amino]propanoyl]amino]phenyl]-2-methylpentanoic acid
• PubChem CID: 146638042
• Molecular Formula: C₂₁H₃₂N₄O₆
• Molecular Weight: 436.51 g/mol
• Exact Mass: 436.23
• IUPAC Name: (2S,4R)-4-amino-5-[4-hydroxy-3-[[(2S)-2-[[(2S)-2-(propanoylamino)propanoyl]amino]propanoyl]amino]phenyl]-2-methylpentanoic acid
• SMILES: CCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)Nc1cc(C[C@H](N)C[C@H](C)C(=O)O)ccc1O
• InChI: InChI=1S/C21H32N4O6/c1-5-18(27)23-12(3)19(28)24-13(4)20(29)25-16-10-14(6-7-17(16)26)9-15(22)8-11(2)21(30)31/h6-7,10-13,15,26H,5,8-9,22H2,1-4H3,(H,23,27)(H,24,28)(H,25,29)(H,30,31)/t11-,12-,13-,15+/m0/s1
• InChIKey: XMACTOVIMMZZHT-PWNZVWSESA-N
• XLogP: 0.73
• TPSA: 170.85 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.51
LogP ≤ 5	0.73
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-amino-5-[4-hydroxy-3-[[(2S)-2-[[(2S)-2-(propanoylamino)propanoyl]amino]propanoyl]amino]phenyl]-2-methylpentanoic acid?

The IUPAC name of (2S,4R)-4-amino-5-[4-hydroxy-3-[[(2S)-2-[[(2S)-2-(propanoylamino)propanoyl]amino]propanoyl]amino]phenyl]-2-methylpentanoic acid (CID 146638042) is (2S,4R)-4-amino-5-[4-hydroxy-3-[[(2S)-2-[[(2S)-2-(propanoylamino)propanoyl]amino]propanoyl]amino]phenyl]-2-methylpentanoic acid.

What is the SMILES notation for (2S,4R)-4-amino-5-[4-hydroxy-3-[[(2S)-2-[[(2S)-2-(propanoylamino)propanoyl]amino]propanoyl]amino]phenyl]-2-methylpentanoic acid?

The canonical SMILES for (2S,4R)-4-amino-5-[4-hydroxy-3-[[(2S)-2-[[(2S)-2-(propanoylamino)propanoyl]amino]propanoyl]amino]phenyl]-2-methylpentanoic acid is CCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)Nc1cc(C[C@H](N)C[C@H](C)C(=O)O)ccc1O.

What is the InChIKey of (2S,4R)-4-amino-5-[4-hydroxy-3-[[(2S)-2-[[(2S)-2-(propanoylamino)propanoyl]amino]propanoyl]amino]phenyl]-2-methylpentanoic acid?

The InChIKey is XMACTOVIMMZZHT-PWNZVWSESA-N. The full InChI is InChI=1S/C21H32N4O6/c1-5-18(27)23-12(3)19(28)24-13(4)20(29)25-16-10-14(6-7-17(16)26)9-15(22)8-11(2)21(30)31/h6-7,10-13,15,26H,5,8-9,22H2,1-4H3,(H,23,27)(H,24,28)(H,25,29)(H,30,31)/t11-,12-,13-,15+/m0/s1.

What are the key properties of (2S,4R)-4-amino-5-[4-hydroxy-3-[[(2S)-2-[[(2S)-2-(propanoylamino)propanoyl]amino]propanoyl]amino]phenyl]-2-methylpentanoic acid?

(2S,4R)-4-amino-5-[4-hydroxy-3-[[(2S)-2-[[(2S)-2-(propanoylamino)propanoyl]amino]propanoyl]amino]phenyl]-2-methylpentanoic acid has a molecular weight of 436.51 g/mol, XLogP of 0.73, 11 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-amino-5-[4-hydroxy-3-[[(2S)-2-[[(2S)-2-(propanoylamino)propanoyl]amino]propanoyl]amino]phenyl]-2-methylpentanoic acid is sourced from PubChem (CID 146638042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 146638042 — identifiers, structure, computed properties (public domain)

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