(3S)-3-[[methoxy(methyl)phosphoryl]amino]butan-2-one

C6H14NO3P — CID 171064247

IUPAC(3S)-3-[[methoxy(methyl)phosphoryl]amino]butan-2-one
SMILESCOP(C)(=O)N[C@@H](C)C(C)=O
InChIInChI=1S/C6H14NO3P/c1-5(6(2)8)7-11(4,9)10-3/h5H,1-4H3,(H,7,9)/t5-,11?/m0/s1
InChIKeyMQLSJPHTKQBSHE-ITZCMCNPSA-N
MW179.16 g/mol
LogP1.02
Rot. Bonds4

About (3S)-3-[[methoxy(methyl)phosphoryl]amino]butan-2-one

(3S)-3-[[methoxy(methyl)phosphoryl]amino]butan-2-one (PubChem CID 171064247) has the molecular formula C6H14NO3P and a molecular weight of 179.16 g/mol. Its IUPAC name is (3S)-3-[[methoxy(methyl)phosphoryl]amino]butan-2-one.

Molecular Properties

Compound Name(3S)-3-[[methoxy(methyl)phosphoryl]amino]butan-2-one
PubChem CID171064247
Molecular FormulaC6H14NO3P
Molecular Weight179.16 g/mol
Exact Mass179.07
IUPAC Name(3S)-3-[[methoxy(methyl)phosphoryl]amino]butan-2-one
SMILESCOP(C)(=O)N[C@@H](C)C(C)=O
InChIInChI=1S/C6H14NO3P/c1-5(6(2)8)7-11(4,9)10-3/h5H,1-4H3,(H,7,9)/t5-,11?/m0/s1
InChIKeyMQLSJPHTKQBSHE-ITZCMCNPSA-N
XLogP1.02
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.16
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[methoxy(methyl)phosphoryl]amino]butan-2-one?
The IUPAC name of (3S)-3-[[methoxy(methyl)phosphoryl]amino]butan-2-one (CID 171064247) is (3S)-3-[[methoxy(methyl)phosphoryl]amino]butan-2-one.
What is the SMILES notation for (3S)-3-[[methoxy(methyl)phosphoryl]amino]butan-2-one?
The canonical SMILES for (3S)-3-[[methoxy(methyl)phosphoryl]amino]butan-2-one is COP(C)(=O)N[C@@H](C)C(C)=O.
What is the InChIKey of (3S)-3-[[methoxy(methyl)phosphoryl]amino]butan-2-one?
The InChIKey is MQLSJPHTKQBSHE-ITZCMCNPSA-N. The full InChI is InChI=1S/C6H14NO3P/c1-5(6(2)8)7-11(4,9)10-3/h5H,1-4H3,(H,7,9)/t5-,11?/m0/s1.
What are the key properties of (3S)-3-[[methoxy(methyl)phosphoryl]amino]butan-2-one?
(3S)-3-[[methoxy(methyl)phosphoryl]amino]butan-2-one has a molecular weight of 179.16 g/mol, XLogP of 1.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[methoxy(methyl)phosphoryl]amino]butan-2-one is sourced from PubChem (CID 171064247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).