dihydrogen phosphate;[(2S)-1-[[(2R)-1-ethoxy-3-(1-methylindol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]azanium

C20H32N3O7P — CID 126483020

About dihydrogen phosphate;[(2S)-1-[[(2R)-1-ethoxy-3-(1-methylindol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]azanium

dihydrogen phosphate;[(2S)-1-[[(2R)-1-ethoxy-3-(1-methylindol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]azanium (PubChem CID 126483020) has the molecular formula C20H32N3O7P and a molecular weight of 457.46 g/mol. Its IUPAC name is dihydrogen phosphate;[(2S)-1-[[(2R)-1-ethoxy-3-(1-methylindol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]azanium.

Molecular Properties

• Compound Name: dihydrogen phosphate;[(2S)-1-[[(2R)-1-ethoxy-3-(1-methylindol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]azanium
• PubChem CID: 126483020
• Molecular Formula: C20H32N3O7P
• Molecular Weight: 457.46 g/mol
• Exact Mass: 457.20
• IUPAC Name: dihydrogen phosphate;[(2S)-1-[[(2R)-1-ethoxy-3-(1-methylindol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]azanium
• SMILES: CCOC(=O)[C@@H](Cc1cn(C)c2ccccc12)NC(=O)[C@@H]([NH3+])CC(C)C.O=P([O-])(O)O
• InChI: InChI=1S/C20H29N3O3.H3O4P/c1-5-26-20(25)17(22-19(24)16(21)10-13(2)3)11-14-12-23(4)18-9-7-6-8-15(14)18;1-5(2,3)4/h6-9,12-13,16-17H,5,10-11,21H2,1-4H3,(H,22,24);(H3,1,2,3,4)/t16-,17+;/m0./s1
• InChIKey: DAVOENGKLZHWIL-MCJVGQIASA-N
• XLogP: -0.14
• TPSA: 168.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.46
LogP ≤ 5	-0.14
H-Bond Donors ≤ 5	4
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 dihydrogen phosphate;[(2S)-1-[[(2R)-1-ethoxy-3-(1-methylindol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]azanium?

The IUPAC name of dihydrogen phosphate;[(2S)-1-[[(2R)-1-ethoxy-3-(1-methylindol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]azanium (CID 126483020) is dihydrogen phosphate;[(2S)-1-[[(2R)-1-ethoxy-3-(1-methylindol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]azanium.

What is the SMILES notation for dihydrogen phosphate;[(2S)-1-[[(2R)-1-ethoxy-3-(1-methylindol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]azanium?

The canonical SMILES for dihydrogen phosphate;[(2S)-1-[[(2R)-1-ethoxy-3-(1-methylindol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]azanium is CCOC(=O)[C@@H](Cc1cn(C)c2ccccc12)NC(=O)[C@@H]([NH3+])CC(C)C.O=P([O-])(O)O.

What is the InChIKey of dihydrogen phosphate;[(2S)-1-[[(2R)-1-ethoxy-3-(1-methylindol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]azanium?

The InChIKey is DAVOENGKLZHWIL-MCJVGQIASA-N. The full InChI is InChI=1S/C20H29N3O3.H3O4P/c1-5-26-20(25)17(22-19(24)16(21)10-13(2)3)11-14-12-23(4)18-9-7-6-8-15(14)18;1-5(2,3)4/h6-9,12-13,16-17H,5,10-11,21H2,1-4H3,(H,22,24);(H3,1,2,3,4)/t16-,17+;/m0./s1.

What are the key properties of dihydrogen phosphate;[(2S)-1-[[(2R)-1-ethoxy-3-(1-methylindol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]azanium?

dihydrogen phosphate;[(2S)-1-[[(2R)-1-ethoxy-3-(1-methylindol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]azanium has a molecular weight of 457.46 g/mol, XLogP of -0.14, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for dihydrogen phosphate;[(2S)-1-[[(2R)-1-ethoxy-3-(1-methylindol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]azanium is sourced from PubChem (CID 126483020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).