propan-2-yl (2S)-2-[[(2-methylidene-5-oxopyrrolidin-1-yl)oxy-phenoxyphosphoryl]amino]propanoate

C17H23N2O6P — CID 134594535

IUPACpropan-2-yl (2S)-2-[[(2-methylidene-5-oxopyrrolidin-1-yl)oxy-phenoxyphosphoryl]amino]propanoate
SMILESC=C1CCC(=O)N1OP(=O)(N[C@@H](C)C(=O)OC(C)C)Oc1ccccc1
InChIInChI=1S/C17H23N2O6P/c1-12(2)23-17(21)14(4)18-26(22,24-15-8-6-5-7-9-15)25-19-13(3)10-11-16(19)20/h5-9,12,14H,3,10-11H2,1-2,4H3,(H,18,22)/t14-,26?/m0/s1
InChIKeySSXXBRULRVWSCT-BAHZEXJQSA-N
MW382.35 g/mol
LogP3.17
Rot. Bonds8

About propan-2-yl (2S)-2-[[(2-methylidene-5-oxopyrrolidin-1-yl)oxy-phenoxyphosphoryl]amino]propanoate

propan-2-yl (2S)-2-[[(2-methylidene-5-oxopyrrolidin-1-yl)oxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 134594535) has the molecular formula C17H23N2O6P and a molecular weight of 382.35 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[(2-methylidene-5-oxopyrrolidin-1-yl)oxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

Compound Namepropan-2-yl (2S)-2-[[(2-methylidene-5-oxopyrrolidin-1-yl)oxy-phenoxyphosphoryl]amino]propanoate
PubChem CID134594535
Molecular FormulaC17H23N2O6P
Molecular Weight382.35 g/mol
Exact Mass382.13
IUPAC Namepropan-2-yl (2S)-2-[[(2-methylidene-5-oxopyrrolidin-1-yl)oxy-phenoxyphosphoryl]amino]propanoate
SMILESC=C1CCC(=O)N1OP(=O)(N[C@@H](C)C(=O)OC(C)C)Oc1ccccc1
InChIInChI=1S/C17H23N2O6P/c1-12(2)23-17(21)14(4)18-26(22,24-15-8-6-5-7-9-15)25-19-13(3)10-11-16(19)20/h5-9,12,14H,3,10-11H2,1-2,4H3,(H,18,22)/t14-,26?/m0/s1
InChIKeySSXXBRULRVWSCT-BAHZEXJQSA-N
XLogP3.17
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.35
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl (2S)-2-(diphenoxyphosphorylamino)propanoate
CID 90392548
propan-2-yl (2S)-2-[[methoxy(phenoxy)phosphoryl]amino]propanoate
CID 90055745
propan-2-yl (2S)-2-[[methyl(phenoxy)phosphoryl]amino]propanoate
CID 58463507
propan-2-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 53476763
propan-2-yl 2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 87400602
propan-2-yl 2-[[2-methylpropoxy(phenoxy)phosphoryl]amino]propanoate
CID 164823812
propan-2-yl (2S)-2-[[[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)amino]oxy-phenoxyphosphoryl]amino]propanoate
CID 126608616
propan-2-yl 2-[[ethyl(phenoxy)phosphoryl]amino]propanoate
CID 123570379
propan-2-yl 2-[[phenoxy(propan-2-yl)phosphoryl]amino]propanoate
CID 72578666
propan-2-yl (2S)-2-[[[(2S)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 156824491
propan-2-yl (2S)-2-[[(4-amino-2-fluorophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 145103905
propan-2-yl 2-[(cyclopropylidene-ethyl-phenoxy-λ5-phosphanyl)amino]propanoate
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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[[(2-methylidene-5-oxopyrrolidin-1-yl)oxy-phenoxyphosphoryl]amino]propanoate?
The IUPAC name of propan-2-yl (2S)-2-[[(2-methylidene-5-oxopyrrolidin-1-yl)oxy-phenoxyphosphoryl]amino]propanoate (CID 134594535) is propan-2-yl (2S)-2-[[(2-methylidene-5-oxopyrrolidin-1-yl)oxy-phenoxyphosphoryl]amino]propanoate.
What is the SMILES notation for propan-2-yl (2S)-2-[[(2-methylidene-5-oxopyrrolidin-1-yl)oxy-phenoxyphosphoryl]amino]propanoate?
The canonical SMILES for propan-2-yl (2S)-2-[[(2-methylidene-5-oxopyrrolidin-1-yl)oxy-phenoxyphosphoryl]amino]propanoate is C=C1CCC(=O)N1OP(=O)(N[C@@H](C)C(=O)OC(C)C)Oc1ccccc1.
What is the InChIKey of propan-2-yl (2S)-2-[[(2-methylidene-5-oxopyrrolidin-1-yl)oxy-phenoxyphosphoryl]amino]propanoate?
The InChIKey is SSXXBRULRVWSCT-BAHZEXJQSA-N. The full InChI is InChI=1S/C17H23N2O6P/c1-12(2)23-17(21)14(4)18-26(22,24-15-8-6-5-7-9-15)25-19-13(3)10-11-16(19)20/h5-9,12,14H,3,10-11H2,1-2,4H3,(H,18,22)/t14-,26?/m0/s1.
What are the key properties of propan-2-yl (2S)-2-[[(2-methylidene-5-oxopyrrolidin-1-yl)oxy-phenoxyphosphoryl]amino]propanoate?
propan-2-yl (2S)-2-[[(2-methylidene-5-oxopyrrolidin-1-yl)oxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 382.35 g/mol, XLogP of 3.17, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-2-[[(2-methylidene-5-oxopyrrolidin-1-yl)oxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 134594535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).