[3-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-2-oxopropyl]-(cyclohexylmethyl)-dihydroxyphosphanium

C24H39N3O6P+ — CID 91517842

About [3-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-2-oxopropyl]-(cyclohexylmethyl)-dihydroxyphosphanium

[3-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-2-oxopropyl]-(cyclohexylmethyl)-dihydroxyphosphanium (PubChem CID 91517842) has the molecular formula C24H39N3O6P+ and a molecular weight of 496.57 g/mol. Its IUPAC name is [3-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-2-oxopropyl]-(cyclohexylmethyl)-dihydroxyphosphanium.

Molecular Properties

• Compound Name: [3-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-2-oxopropyl]-(cyclohexylmethyl)-dihydroxyphosphanium
• PubChem CID: 91517842
• Molecular Formula: C24H39N3O6P+
• Molecular Weight: 496.57 g/mol
• Exact Mass: 496.26
• IUPAC Name: [3-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-2-oxopropyl]-(cyclohexylmethyl)-dihydroxyphosphanium
• SMILES: CC(C)[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)C[P+](O)(O)CC1CCCCC1
• InChI: InChI=1S/C24H38N3O6P/c1-16(2)22(27-23(30)21(25)12-17-8-10-19(28)11-9-17)24(31)26-13-20(29)15-34(32,33)14-18-6-4-3-5-7-18/h8-11,16,18,21-22,32-33H,3-7,12-15,25H2,1-2H3,(H2-,26,27,28,30,31)/p+1/t21-,22-/m0/s1
• InChIKey: YUXZNUDTDKPGSS-VXKWHMMOSA-O
• XLogP: 1.50
• TPSA: 161.98 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.57
LogP ≤ 5	1.50
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-2-oxopropyl]-(cyclohexylmethyl)-dihydroxyphosphanium?

The IUPAC name of [3-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-2-oxopropyl]-(cyclohexylmethyl)-dihydroxyphosphanium (CID 91517842) is [3-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-2-oxopropyl]-(cyclohexylmethyl)-dihydroxyphosphanium.

What is the SMILES notation for [3-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-2-oxopropyl]-(cyclohexylmethyl)-dihydroxyphosphanium?

The canonical SMILES for [3-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-2-oxopropyl]-(cyclohexylmethyl)-dihydroxyphosphanium is CC(C)[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)C[P+](O)(O)CC1CCCCC1.

What is the InChIKey of [3-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-2-oxopropyl]-(cyclohexylmethyl)-dihydroxyphosphanium?

The InChIKey is YUXZNUDTDKPGSS-VXKWHMMOSA-O. The full InChI is InChI=1S/C24H38N3O6P/c1-16(2)22(27-23(30)21(25)12-17-8-10-19(28)11-9-17)24(31)26-13-20(29)15-34(32,33)14-18-6-4-3-5-7-18/h8-11,16,18,21-22,32-33H,3-7,12-15,25H2,1-2H3,(H2-,26,27,28,30,31)/p+1/t21-,22-/m0/s1.

What are the key properties of [3-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-2-oxopropyl]-(cyclohexylmethyl)-dihydroxyphosphanium?

[3-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-2-oxopropyl]-(cyclohexylmethyl)-dihydroxyphosphanium has a molecular weight of 496.57 g/mol, XLogP of 1.50, 12 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-2-oxopropyl]-(cyclohexylmethyl)-dihydroxyphosphanium is sourced from PubChem (CID 91517842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).