methyl-[4-[(2S)-2-methyl-3-oxobutyl]phenoxy]phosphinic acid;molecular hydrogen

C12H19O4P — CID 159637642

IUPACmethyl-[4-[(2S)-2-methyl-3-oxobutyl]phenoxy]phosphinic acid;molecular hydrogen
SMILESCC(=O)[C@@H](C)Cc1ccc(OP(C)(=O)O)cc1.[H][H]
InChIInChI=1S/C12H17O4P.H2/c1-9(10(2)13)8-11-4-6-12(7-5-11)16-17(3,14)15;/h4-7,9H,8H2,1-3H3,(H,14,15);1H/t9-;/m0./s1
InChIKeyMPYCYAGLKBZESM-FVGYRXGTSA-N
MW258.25 g/mol
LogP2.89
Rot. Bonds5

About methyl-[4-[(2S)-2-methyl-3-oxobutyl]phenoxy]phosphinic acid;molecular hydrogen

methyl-[4-[(2S)-2-methyl-3-oxobutyl]phenoxy]phosphinic acid;molecular hydrogen (PubChem CID 159637642) has the molecular formula C12H19O4P and a molecular weight of 258.25 g/mol. Its IUPAC name is methyl-[4-[(2S)-2-methyl-3-oxobutyl]phenoxy]phosphinic acid;molecular hydrogen.

Molecular Properties

Compound Namemethyl-[4-[(2S)-2-methyl-3-oxobutyl]phenoxy]phosphinic acid;molecular hydrogen
PubChem CID159637642
Molecular FormulaC12H19O4P
Molecular Weight258.25 g/mol
Exact Mass258.10
IUPAC Namemethyl-[4-[(2S)-2-methyl-3-oxobutyl]phenoxy]phosphinic acid;molecular hydrogen
SMILESCC(=O)[C@@H](C)Cc1ccc(OP(C)(=O)O)cc1.[H][H]
InChIInChI=1S/C12H17O4P.H2/c1-9(10(2)13)8-11-4-6-12(7-5-11)16-17(3,14)15;/h4-7,9H,8H2,1-3H3,(H,14,15);1H/t9-;/m0./s1
InChIKeyMPYCYAGLKBZESM-FVGYRXGTSA-N
XLogP2.89
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.25
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-3-[4-[hydroxy(methyl)phosphoryl]oxyphenyl]propanoic acid
CID 141175288
3-methyl-4-[4-(2-methyl-3-oxobutyl)phenyl]butan-2-one
CID 19020081
[4-(3-amino-2-methyl-3-oxopropyl)phenyl] dihydrogen phosphate
CID 58672481
[4-(fluoromethyl)phenoxy]-methylphosphinic acid
CID 58798451
2-amino-3-(4-phosphonooxyphenyl)propanoic acid;phosphane
CID 174881323
(3R)-3-methyl-4-pyridin-4-ylbutan-2-one
CID 130031436
[4-[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-3-oxo-3-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-3-oxobutan-2-yl]amino]-3-(4-phosphonooxyphenyl)propan-2-yl]amino]propan-2-yl]amino]propan-2-yl]amino]-3-(4-phosphonooxyphenyl)propan-2-yl]amino]propan-2-yl]amino]propan-2-yl]amino]propyl]phenyl] dihydrogen phosphate
CID 89399427
1-dichlorophosphoryloxy-4-(2-methylpropyl)benzene
CID 139754036
4-(3,4-dihydroxyphenyl)-3-methylbutan-2-one
CID 77410272
3-(4-methoxyphenyl)-2-methylpropanoic acid
CID 10535804
[4-(2,3-diamino-3-oxopropyl)phenyl] hydrogen phosphate
CID 59010907
(2S)-2-(fluoroamino)-3-(4-phosphonooxyphenyl)propanoic acid
CID 54033504

Frequently Asked Questions

What is the IUPAC name of methyl-[4-[(2S)-2-methyl-3-oxobutyl]phenoxy]phosphinic acid;molecular hydrogen?
The IUPAC name of methyl-[4-[(2S)-2-methyl-3-oxobutyl]phenoxy]phosphinic acid;molecular hydrogen (CID 159637642) is methyl-[4-[(2S)-2-methyl-3-oxobutyl]phenoxy]phosphinic acid;molecular hydrogen.
What is the SMILES notation for methyl-[4-[(2S)-2-methyl-3-oxobutyl]phenoxy]phosphinic acid;molecular hydrogen?
The canonical SMILES for methyl-[4-[(2S)-2-methyl-3-oxobutyl]phenoxy]phosphinic acid;molecular hydrogen is CC(=O)[C@@H](C)Cc1ccc(OP(C)(=O)O)cc1.[H][H].
What is the InChIKey of methyl-[4-[(2S)-2-methyl-3-oxobutyl]phenoxy]phosphinic acid;molecular hydrogen?
The InChIKey is MPYCYAGLKBZESM-FVGYRXGTSA-N. The full InChI is InChI=1S/C12H17O4P.H2/c1-9(10(2)13)8-11-4-6-12(7-5-11)16-17(3,14)15;/h4-7,9H,8H2,1-3H3,(H,14,15);1H/t9-;/m0./s1.
What are the key properties of methyl-[4-[(2S)-2-methyl-3-oxobutyl]phenoxy]phosphinic acid;molecular hydrogen?
methyl-[4-[(2S)-2-methyl-3-oxobutyl]phenoxy]phosphinic acid;molecular hydrogen has a molecular weight of 258.25 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[4-[(2S)-2-methyl-3-oxobutyl]phenoxy]phosphinic acid;molecular hydrogen is sourced from PubChem (CID 159637642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).