[(2R)-3-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinic acid

C18H36N3O5P — CID 11661400

About [(2R)-3-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinic acid

[(2R)-3-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinic acid (PubChem CID 11661400) has the molecular formula C18H36N3O5P and a molecular weight of 405.48 g/mol. Its IUPAC name is [(2R)-3-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinic acid.

Molecular Properties

• Compound Name: [(2R)-3-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinic acid
• PubChem CID: 11661400
• Molecular Formula: C18H36N3O5P
• Molecular Weight: 405.48 g/mol
• Exact Mass: 405.24
• IUPAC Name: [(2R)-3-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinic acid
• SMILES: CC(C)[C@H](N)C(=O)N[C@@H](C)C(=O)NC[C@@H](O)CP(=O)(O)CC1CCCCC1
• InChI: InChI=1S/C18H36N3O5P/c1-12(2)16(19)18(24)21-13(3)17(23)20-9-15(22)11-27(25,26)10-14-7-5-4-6-8-14/h12-16,22H,4-11,19H2,1-3H3,(H,20,23)(H,21,24)(H,25,26)/t13-,15+,16-/m0/s1
• InChIKey: WHLSTIKVEOMYQI-IMJJTQAJSA-N
• XLogP: 0.80
• TPSA: 141.75 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.48
LogP ≤ 5	0.80
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinic acid?

The IUPAC name of [(2R)-3-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinic acid (CID 11661400) is [(2R)-3-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinic acid.

What is the SMILES notation for [(2R)-3-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinic acid?

The canonical SMILES for [(2R)-3-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinic acid is CC(C)[C@H](N)C(=O)N[C@@H](C)C(=O)NC[C@@H](O)CP(=O)(O)CC1CCCCC1.

What is the InChIKey of [(2R)-3-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinic acid?

The InChIKey is WHLSTIKVEOMYQI-IMJJTQAJSA-N. The full InChI is InChI=1S/C18H36N3O5P/c1-12(2)16(19)18(24)21-13(3)17(23)20-9-15(22)11-27(25,26)10-14-7-5-4-6-8-14/h12-16,22H,4-11,19H2,1-3H3,(H,20,23)(H,21,24)(H,25,26)/t13-,15+,16-/m0/s1.

What are the key properties of [(2R)-3-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinic acid?

[(2R)-3-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinic acid has a molecular weight of 405.48 g/mol, XLogP of 0.80, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinic acid is sourced from PubChem (CID 11661400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).