(3S)-3-amino-6-diphenylphosphoryloxy-4,5-dioxohexanoic acid

C18H18NO6P — CID 68774346

IUPAC(3S)-3-amino-6-diphenylphosphoryloxy-4,5-dioxohexanoic acid
SMILESN[C@@H](CC(=O)O)C(=O)C(=O)COP(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C18H18NO6P/c19-15(11-17(21)22)18(23)16(20)12-25-26(24,13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10,15H,11-12,19H2,(H,21,22)/t15-/m0/s1
InChIKeyOJJZHFSPCUSEBH-HNNXBMFYSA-N
MW375.32 g/mol
LogP0.87
Rot. Bonds9

About (3S)-3-amino-6-diphenylphosphoryloxy-4,5-dioxohexanoic acid

(3S)-3-amino-6-diphenylphosphoryloxy-4,5-dioxohexanoic acid (PubChem CID 68774346) has the molecular formula C18H18NO6P and a molecular weight of 375.32 g/mol. Its IUPAC name is (3S)-3-amino-6-diphenylphosphoryloxy-4,5-dioxohexanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-6-diphenylphosphoryloxy-4,5-dioxohexanoic acid
PubChem CID68774346
Molecular FormulaC18H18NO6P
Molecular Weight375.32 g/mol
Exact Mass375.09
IUPAC Name(3S)-3-amino-6-diphenylphosphoryloxy-4,5-dioxohexanoic acid
SMILESN[C@@H](CC(=O)O)C(=O)C(=O)COP(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C18H18NO6P/c19-15(11-17(21)22)18(23)16(20)12-25-26(24,13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10,15H,11-12,19H2,(H,21,22)/t15-/m0/s1
InChIKeyOJJZHFSPCUSEBH-HNNXBMFYSA-N
XLogP0.87
TPSA123.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.32
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(3S)-1-diphenylphosphoryloxy-3-(methylamino)pentan-2-one
CID 59924092
(3S)-3-(2-amino-4-diphenylphosphoryloxy-3-oxobutyl)pyrrolidin-2-one
CID 175537656
3-amino-4-oxo-4-phenacyloxybutanoic acid
CID 71344566
(3S)-3-amino-4-oxo-4-phenacyloxybutanoic acid
CID 15736548
1-(4-bromophenyl)-2-diphenylphosphoryloxyethanone
CID 175041062
(3S)-3-amino-4-oxo-4-phenacyloxybutanoic acid;hydrochloride
CID 71351428
diphenylphosphoryl (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]propanoate
CID 70142216
2-diphenylphosphoryloxyethyl 2,2-dimethylbutanoate
CID 164525001
1,3-bis(diphenylphosphoryloxy)-1-phenylpropan-2-amine
CID 90416450
(3R)-3-amino-4-oxo-4-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]butanoic acid
CID 102425705
2-diphenylphosphoryloxy-1-(4-ethylphenyl)ethanol
CID 175039386
2-aminobutanedioic acid;benzenesulfonic acid
CID 87122496

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-6-diphenylphosphoryloxy-4,5-dioxohexanoic acid?
The IUPAC name of (3S)-3-amino-6-diphenylphosphoryloxy-4,5-dioxohexanoic acid (CID 68774346) is (3S)-3-amino-6-diphenylphosphoryloxy-4,5-dioxohexanoic acid.
What is the SMILES notation for (3S)-3-amino-6-diphenylphosphoryloxy-4,5-dioxohexanoic acid?
The canonical SMILES for (3S)-3-amino-6-diphenylphosphoryloxy-4,5-dioxohexanoic acid is N[C@@H](CC(=O)O)C(=O)C(=O)COP(=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of (3S)-3-amino-6-diphenylphosphoryloxy-4,5-dioxohexanoic acid?
The InChIKey is OJJZHFSPCUSEBH-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H18NO6P/c19-15(11-17(21)22)18(23)16(20)12-25-26(24,13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10,15H,11-12,19H2,(H,21,22)/t15-/m0/s1.
What are the key properties of (3S)-3-amino-6-diphenylphosphoryloxy-4,5-dioxohexanoic acid?
(3S)-3-amino-6-diphenylphosphoryloxy-4,5-dioxohexanoic acid has a molecular weight of 375.32 g/mol, XLogP of 0.87, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-6-diphenylphosphoryloxy-4,5-dioxohexanoic acid is sourced from PubChem (CID 68774346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).