[(3R)-4-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-methylbutanoyl]amino]-1-cyclohexyl-3-hydroxybutyl]-hydroxy-oxophosphanium

C19H36N4O6P+ — CID 66594842

About [(3R)-4-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-methylbutanoyl]amino]-1-cyclohexyl-3-hydroxybutyl]-hydroxy-oxophosphanium

[(3R)-4-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-methylbutanoyl]amino]-1-cyclohexyl-3-hydroxybutyl]-hydroxy-oxophosphanium (PubChem CID 66594842) has the molecular formula C19H36N4O6P+ and a molecular weight of 447.49 g/mol. Its IUPAC name is [(3R)-4-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-methylbutanoyl]amino]-1-cyclohexyl-3-hydroxybutyl]-hydroxy-oxophosphanium.

Molecular Properties

• Compound Name: [(3R)-4-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-methylbutanoyl]amino]-1-cyclohexyl-3-hydroxybutyl]-hydroxy-oxophosphanium
• PubChem CID: 66594842
• Molecular Formula: C19H36N4O6P+
• Molecular Weight: 447.49 g/mol
• Exact Mass: 447.24
• IUPAC Name: [(3R)-4-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-methylbutanoyl]amino]-1-cyclohexyl-3-hydroxybutyl]-hydroxy-oxophosphanium
• SMILES: CC(C)[C@H](NC(=O)CNC(=O)CN)C(=O)NC[C@H](O)CC(C1CCCCC1)[P+](=O)O
• InChI: InChI=1S/C19H35N4O6P/c1-12(2)18(23-17(26)11-21-16(25)9-20)19(27)22-10-14(24)8-15(30(28)29)13-6-4-3-5-7-13/h12-15,18,24H,3-11,20H2,1-2H3,(H3-,21,22,23,25,26,27,28,29)/p+1/t14-,15?,18+/m1/s1
• InChIKey: UAHPAOSBZSOSOJ-STGLDUPZSA-O
• XLogP: -0.25
• TPSA: 170.85 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.49
LogP ≤ 5	-0.25
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R)-4-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-methylbutanoyl]amino]-1-cyclohexyl-3-hydroxybutyl]-hydroxy-oxophosphanium?

The IUPAC name of [(3R)-4-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-methylbutanoyl]amino]-1-cyclohexyl-3-hydroxybutyl]-hydroxy-oxophosphanium (CID 66594842) is [(3R)-4-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-methylbutanoyl]amino]-1-cyclohexyl-3-hydroxybutyl]-hydroxy-oxophosphanium.

What is the SMILES notation for [(3R)-4-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-methylbutanoyl]amino]-1-cyclohexyl-3-hydroxybutyl]-hydroxy-oxophosphanium?

The canonical SMILES for [(3R)-4-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-methylbutanoyl]amino]-1-cyclohexyl-3-hydroxybutyl]-hydroxy-oxophosphanium is CC(C)[C@H](NC(=O)CNC(=O)CN)C(=O)NC[C@H](O)CC(C1CCCCC1)[P+](=O)O.

What is the InChIKey of [(3R)-4-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-methylbutanoyl]amino]-1-cyclohexyl-3-hydroxybutyl]-hydroxy-oxophosphanium?

The InChIKey is UAHPAOSBZSOSOJ-STGLDUPZSA-O. The full InChI is InChI=1S/C19H35N4O6P/c1-12(2)18(23-17(26)11-21-16(25)9-20)19(27)22-10-14(24)8-15(30(28)29)13-6-4-3-5-7-13/h12-15,18,24H,3-11,20H2,1-2H3,(H3-,21,22,23,25,26,27,28,29)/p+1/t14-,15?,18+/m1/s1.

What are the key properties of [(3R)-4-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-methylbutanoyl]amino]-1-cyclohexyl-3-hydroxybutyl]-hydroxy-oxophosphanium?

[(3R)-4-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-methylbutanoyl]amino]-1-cyclohexyl-3-hydroxybutyl]-hydroxy-oxophosphanium has a molecular weight of 447.49 g/mol, XLogP of -0.25, 12 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-4-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-methylbutanoyl]amino]-1-cyclohexyl-3-hydroxybutyl]-hydroxy-oxophosphanium is sourced from PubChem (CID 66594842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).