(3S)-1-diphenylphosphoryloxy-3-(methylamino)pentan-2-one

C18H22NO3P — CID 59924092

IUPAC(3S)-1-diphenylphosphoryloxy-3-(methylamino)pentan-2-one
SMILESCC[C@H](NC)C(=O)COP(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C18H22NO3P/c1-3-17(19-2)18(20)14-22-23(21,15-10-6-4-7-11-15)16-12-8-5-9-13-16/h4-13,17,19H,3,14H2,1-2H3/t17-/m0/s1
InChIKeyNBPDOMZAWOFWSQ-KRWDZBQOSA-N
MW331.35 g/mol
LogP2.50
Rot. Bonds8

About (3S)-1-diphenylphosphoryloxy-3-(methylamino)pentan-2-one

(3S)-1-diphenylphosphoryloxy-3-(methylamino)pentan-2-one (PubChem CID 59924092) has the molecular formula C18H22NO3P and a molecular weight of 331.35 g/mol. Its IUPAC name is (3S)-1-diphenylphosphoryloxy-3-(methylamino)pentan-2-one.

Molecular Properties

Compound Name(3S)-1-diphenylphosphoryloxy-3-(methylamino)pentan-2-one
PubChem CID59924092
Molecular FormulaC18H22NO3P
Molecular Weight331.35 g/mol
Exact Mass331.13
IUPAC Name(3S)-1-diphenylphosphoryloxy-3-(methylamino)pentan-2-one
SMILESCC[C@H](NC)C(=O)COP(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C18H22NO3P/c1-3-17(19-2)18(20)14-22-23(21,15-10-6-4-7-11-15)16-12-8-5-9-13-16/h4-13,17,19H,3,14H2,1-2H3/t17-/m0/s1
InChIKeyNBPDOMZAWOFWSQ-KRWDZBQOSA-N
XLogP2.50
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.35
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-amino-6-diphenylphosphoryloxy-4,5-dioxohexanoic acid
CID 68774346
(3S)-3-(2-amino-4-diphenylphosphoryloxy-3-oxobutyl)pyrrolidin-2-one
CID 175537656
1-[ethoxy(phenyl)phosphoryl]-4-phenylbenzene
CID 162415122
5-diphenylphosphoryloxy-3-[[4-methyl-2-[[2-(2-phenylphenoxy)acetyl]amino]pentanoyl]amino]-4-oxopentanoic acid
CID 20659611
[(3S)-3-(methylamino)-2-oxopentyl] 2,6-dichlorobenzoate
CID 59924094
2-diphenylphosphoryloxy-1-(4-ethylphenyl)ethanol
CID 175039386
1-(4-bromophenyl)-2-diphenylphosphoryloxyethanone
CID 175041062
methyl 3-[ethoxy(phenyl)phosphoryl]benzoate
CID 135065720
[5-diphenylphosphoryloxyheptan-3-yloxy(phenyl)phosphoryl]benzene
CID 90416942
1-[ethoxy(phenyl)phosphoryl]-4-methylbenzene
CID 11543464
2-[[benzyl(hydroxy)phosphoryl]amino]butanoic acid
CID 18472741
[decoxy(phenyl)phosphoryl]benzene
CID 135066173

Frequently Asked Questions

What is the IUPAC name of (3S)-1-diphenylphosphoryloxy-3-(methylamino)pentan-2-one?
The IUPAC name of (3S)-1-diphenylphosphoryloxy-3-(methylamino)pentan-2-one (CID 59924092) is (3S)-1-diphenylphosphoryloxy-3-(methylamino)pentan-2-one.
What is the SMILES notation for (3S)-1-diphenylphosphoryloxy-3-(methylamino)pentan-2-one?
The canonical SMILES for (3S)-1-diphenylphosphoryloxy-3-(methylamino)pentan-2-one is CC[C@H](NC)C(=O)COP(=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of (3S)-1-diphenylphosphoryloxy-3-(methylamino)pentan-2-one?
The InChIKey is NBPDOMZAWOFWSQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H22NO3P/c1-3-17(19-2)18(20)14-22-23(21,15-10-6-4-7-11-15)16-12-8-5-9-13-16/h4-13,17,19H,3,14H2,1-2H3/t17-/m0/s1.
What are the key properties of (3S)-1-diphenylphosphoryloxy-3-(methylamino)pentan-2-one?
(3S)-1-diphenylphosphoryloxy-3-(methylamino)pentan-2-one has a molecular weight of 331.35 g/mol, XLogP of 2.50, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-diphenylphosphoryloxy-3-(methylamino)pentan-2-one is sourced from PubChem (CID 59924092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).