tert-butyl [3-hydroxy-4-(2-iodoethylamino)-2,2-dimethyl-4-oxobutyl] hydrogen phosphate

C12H25INO6P — CID 126656888

IUPACtert-butyl [3-hydroxy-4-(2-iodoethylamino)-2,2-dimethyl-4-oxobutyl] hydrogen phosphate
SMILESCC(C)(C)OP(=O)(O)OCC(C)(C)C(O)C(=O)NCCI
InChIInChI=1S/C12H25INO6P/c1-11(2,3)20-21(17,18)19-8-12(4,5)9(15)10(16)14-7-6-13/h9,15H,6-8H2,1-5H3,(H,14,16)(H,17,18)
InChIKeyABZVRCFEYMJJHB-UHFFFAOYSA-N
MW437.21 g/mol
LogP1.86
Rot. Bonds8

About tert-butyl [3-hydroxy-4-(2-iodoethylamino)-2,2-dimethyl-4-oxobutyl] hydrogen phosphate

tert-butyl [3-hydroxy-4-(2-iodoethylamino)-2,2-dimethyl-4-oxobutyl] hydrogen phosphate (PubChem CID 126656888) has the molecular formula C12H25INO6P and a molecular weight of 437.21 g/mol. Its IUPAC name is tert-butyl [3-hydroxy-4-(2-iodoethylamino)-2,2-dimethyl-4-oxobutyl] hydrogen phosphate.

Molecular Properties

Compound Nametert-butyl [3-hydroxy-4-(2-iodoethylamino)-2,2-dimethyl-4-oxobutyl] hydrogen phosphate
PubChem CID126656888
Molecular FormulaC12H25INO6P
Molecular Weight437.21 g/mol
Exact Mass437.05
IUPAC Nametert-butyl [3-hydroxy-4-(2-iodoethylamino)-2,2-dimethyl-4-oxobutyl] hydrogen phosphate
SMILESCC(C)(C)OP(=O)(O)OCC(C)(C)C(O)C(=O)NCCI
InChIInChI=1S/C12H25INO6P/c1-11(2,3)20-21(17,18)19-8-12(4,5)9(15)10(16)14-7-6-13/h9,15H,6-8H2,1-5H3,(H,14,16)(H,17,18)
InChIKeyABZVRCFEYMJJHB-UHFFFAOYSA-N
XLogP1.86
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.21
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-hydroxy-4-[[7-[(2-hydroxy-3,3-dimethyl-4-phosphonooxybutanoyl)amino]-4-oxoheptyl]amino]-2,2-dimethyl-4-oxobutyl] dihydrogen phosphate
CID 59125224
ethane;[3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(propylamino)propyl]amino]butyl] methyl hydrogen phosphate
CID 142383794
tert-butyl [3-hydroxy-2,2-dimethyl-4-[[(3E)-3-[(2-methylpropan-2-yl)oxyimino]butyl]amino]-4-oxobutyl] hydrogen phosphate;tert-butyl (3-hydroxy-2,2,11,11-tetramethyl-4,8-dioxododecyl) hydrogen phosphate;tert-butyl (3-hydroxy-2,2,12,12-tetramethyl-4,8-dioxotridecyl) hydrogen phosphate;tert-butyl (3-hydroxy-2,2,8,8-tetramethyl-4-oxononyl) hydrogen phosphate
CID 172981943
[4-[[3-(ethylamino)-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen phosphate
CID 170595812
ethane;[3-hydroxy-4-[[3-[[(3E)-3-methoxyiminobutyl]amino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] methyl hydrogen phosphate
CID 142463808
[4-[[3-(2,3-dimethylbutylamino)-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] 2,2-dimethylpropyl hydrogen phosphate
CID 139436762
hydroxy-[hydroxy-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butoxy]phosphoryl]oxy-oxophosphanium
CID 129093362
tert-butyl (11-tert-butylsulfanyl-3-hydroxy-2,2-dimethyl-4,8-dioxoundecyl) hydrogen phosphate
CID 148921748
ethane;[3-hydroxy-4-[[3-[[(2E)-2-methoxyiminopropyl]amino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] methyl hydrogen phosphate
CID 163384907
[4-(3-ethyliodanuidylbutylamino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] [3-hydroxy-2-(methylamino)butyl] hydrogen phosphate
CID 163829694
[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-[[(2S)-2-sulfanyloctanoyl]amino]ethylamino]propyl]amino]butyl] dihydrogen phosphate
CID 176730581
ethane;(2R)-2-hydroxy-4-methoxy-3,3-dimethyl-N-[3-(methylamino)-3-oxopropyl]butanamide
CID 145237807

Frequently Asked Questions

What is the IUPAC name of tert-butyl [3-hydroxy-4-(2-iodoethylamino)-2,2-dimethyl-4-oxobutyl] hydrogen phosphate?
The IUPAC name of tert-butyl [3-hydroxy-4-(2-iodoethylamino)-2,2-dimethyl-4-oxobutyl] hydrogen phosphate (CID 126656888) is tert-butyl [3-hydroxy-4-(2-iodoethylamino)-2,2-dimethyl-4-oxobutyl] hydrogen phosphate.
What is the SMILES notation for tert-butyl [3-hydroxy-4-(2-iodoethylamino)-2,2-dimethyl-4-oxobutyl] hydrogen phosphate?
The canonical SMILES for tert-butyl [3-hydroxy-4-(2-iodoethylamino)-2,2-dimethyl-4-oxobutyl] hydrogen phosphate is CC(C)(C)OP(=O)(O)OCC(C)(C)C(O)C(=O)NCCI.
What is the InChIKey of tert-butyl [3-hydroxy-4-(2-iodoethylamino)-2,2-dimethyl-4-oxobutyl] hydrogen phosphate?
The InChIKey is ABZVRCFEYMJJHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25INO6P/c1-11(2,3)20-21(17,18)19-8-12(4,5)9(15)10(16)14-7-6-13/h9,15H,6-8H2,1-5H3,(H,14,16)(H,17,18).
What are the key properties of tert-butyl [3-hydroxy-4-(2-iodoethylamino)-2,2-dimethyl-4-oxobutyl] hydrogen phosphate?
tert-butyl [3-hydroxy-4-(2-iodoethylamino)-2,2-dimethyl-4-oxobutyl] hydrogen phosphate has a molecular weight of 437.21 g/mol, XLogP of 1.86, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [3-hydroxy-4-(2-iodoethylamino)-2,2-dimethyl-4-oxobutyl] hydrogen phosphate is sourced from PubChem (CID 126656888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).