[(2S)-2-(methylamino)-3-oxobutyl] dihydrogen phosphate

C5H12NO5P — CID 70685115

IUPAC[(2S)-2-(methylamino)-3-oxobutyl] dihydrogen phosphate
SMILESCN[C@@H](COP(=O)(O)O)C(C)=O
InChIInChI=1S/C5H12NO5P/c1-4(7)5(6-2)3-11-12(8,9)10/h5-6H,3H2,1-2H3,(H2,8,9,10)/t5-/m0/s1
InChIKeySJOWPHHBVLXJHH-YFKPBYRVSA-N
MW197.13 g/mol
LogP-0.73
Rot. Bonds5

About [(2S)-2-(methylamino)-3-oxobutyl] dihydrogen phosphate

[(2S)-2-(methylamino)-3-oxobutyl] dihydrogen phosphate (PubChem CID 70685115) has the molecular formula C5H12NO5P and a molecular weight of 197.13 g/mol. Its IUPAC name is [(2S)-2-(methylamino)-3-oxobutyl] dihydrogen phosphate.

Molecular Properties

Compound Name[(2S)-2-(methylamino)-3-oxobutyl] dihydrogen phosphate
PubChem CID70685115
Molecular FormulaC5H12NO5P
Molecular Weight197.13 g/mol
Exact Mass197.05
IUPAC Name[(2S)-2-(methylamino)-3-oxobutyl] dihydrogen phosphate
SMILESCN[C@@H](COP(=O)(O)O)C(C)=O
InChIInChI=1S/C5H12NO5P/c1-4(7)5(6-2)3-11-12(8,9)10/h5-6H,3H2,1-2H3,(H2,8,9,10)/t5-/m0/s1
InChIKeySJOWPHHBVLXJHH-YFKPBYRVSA-N
XLogP-0.73
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.13
LogP ≤ 5-0.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl-(2-methyl-3-oxobutoxy)phosphinic acid
CID 89028754
[(2S,3R)-2,3-dihydroxy-4-oxo(1,2,3-13C3)pentyl] dihydrogen phosphate
CID 135481610
[(2R,3S)-2,3-dihydroxy-4-oxo(1,2,3-13C3)pentyl] dihydrogen phosphate
CID 10656380
[(2R,3S)-2,3-dihydroxy-4-oxo(1,2,3,4,5-13C5)pentyl] dihydrogen phosphate
CID 10822726
(3R)-5-methoxy-3-(methylamino)pentan-2-one
CID 130319211
[(2S)-2-amino-3-(methylamino)-3-oxopropyl] dihydrogen phosphate
CID 14102760
4-hydroxy-3-(methylamino)-5-phosphonooxypentanoic acid
CID 57085097
[(2R,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-oxoheptyl] dihydrogen phosphate
CID 15942876
[2-(methylamino)-3-oxobutyl]azanide
CID 54347753
[(2S,3S)-2,3-dihydroxy-4-oxo-5-phosphonooxypentyl] dihydrogen phosphate
CID 53481986
(2R)-2-(methylamino)-1-[[2-(methylamino)-3-oxobutyl]disulfanyl]pentan-3-one
CID 137379882
[(2R)-2-aminopropyl] dihydrogen phosphate
CID 91096185

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(methylamino)-3-oxobutyl] dihydrogen phosphate?
The IUPAC name of [(2S)-2-(methylamino)-3-oxobutyl] dihydrogen phosphate (CID 70685115) is [(2S)-2-(methylamino)-3-oxobutyl] dihydrogen phosphate.
What is the SMILES notation for [(2S)-2-(methylamino)-3-oxobutyl] dihydrogen phosphate?
The canonical SMILES for [(2S)-2-(methylamino)-3-oxobutyl] dihydrogen phosphate is CN[C@@H](COP(=O)(O)O)C(C)=O.
What is the InChIKey of [(2S)-2-(methylamino)-3-oxobutyl] dihydrogen phosphate?
The InChIKey is SJOWPHHBVLXJHH-YFKPBYRVSA-N. The full InChI is InChI=1S/C5H12NO5P/c1-4(7)5(6-2)3-11-12(8,9)10/h5-6H,3H2,1-2H3,(H2,8,9,10)/t5-/m0/s1.
What are the key properties of [(2S)-2-(methylamino)-3-oxobutyl] dihydrogen phosphate?
[(2S)-2-(methylamino)-3-oxobutyl] dihydrogen phosphate has a molecular weight of 197.13 g/mol, XLogP of -0.73, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(methylamino)-3-oxobutyl] dihydrogen phosphate is sourced from PubChem (CID 70685115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).