propan-2-yl (2S)-2-[[[(2S)-2-methoxyhex-4-ynoxy]-phenoxyphosphoryl]amino]propanoate

C19H28NO6P — CID 144582269

IUPACpropan-2-yl (2S)-2-[[[(2S)-2-methoxyhex-4-ynoxy]-phenoxyphosphoryl]amino]propanoate
SMILESCC#CC[C@@H](COP(=O)(N[C@@H](C)C(=O)OC(C)C)Oc1ccccc1)OC
InChIInChI=1S/C19H28NO6P/c1-6-7-11-18(23-5)14-24-27(22,26-17-12-9-8-10-13-17)20-16(4)19(21)25-15(2)3/h8-10,12-13,15-16,18H,11,14H2,1-5H3,(H,20,22)/t16-,18-,27?/m0/s1
InChIKeyQZOWMPKGUNTIGK-ZAFKLKSISA-N
MW397.41 g/mol
LogP3.55
Rot. Bonds11

About propan-2-yl (2S)-2-[[[(2S)-2-methoxyhex-4-ynoxy]-phenoxyphosphoryl]amino]propanoate

propan-2-yl (2S)-2-[[[(2S)-2-methoxyhex-4-ynoxy]-phenoxyphosphoryl]amino]propanoate (PubChem CID 144582269) has the molecular formula C19H28NO6P and a molecular weight of 397.41 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(2S)-2-methoxyhex-4-ynoxy]-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

Compound Namepropan-2-yl (2S)-2-[[[(2S)-2-methoxyhex-4-ynoxy]-phenoxyphosphoryl]amino]propanoate
PubChem CID144582269
Molecular FormulaC19H28NO6P
Molecular Weight397.41 g/mol
Exact Mass397.17
IUPAC Namepropan-2-yl (2S)-2-[[[(2S)-2-methoxyhex-4-ynoxy]-phenoxyphosphoryl]amino]propanoate
SMILESCC#CC[C@@H](COP(=O)(N[C@@H](C)C(=O)OC(C)C)Oc1ccccc1)OC
InChIInChI=1S/C19H28NO6P/c1-6-7-11-18(23-5)14-24-27(22,26-17-12-9-8-10-13-17)20-16(4)19(21)25-15(2)3/h8-10,12-13,15-16,18H,11,14H2,1-5H3,(H,20,22)/t16-,18-,27?/m0/s1
InChIKeyQZOWMPKGUNTIGK-ZAFKLKSISA-N
XLogP3.55
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.41
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl 2-[[2-methylpropoxy(phenoxy)phosphoryl]amino]propanoate
CID 164823812
propan-2-yl (2S)-2-(diphenoxyphosphorylamino)propanoate
CID 90392548
propan-2-yl (2S)-2-[[methoxy(phenoxy)phosphoryl]amino]propanoate
CID 90055745
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-[[(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 (2S)-2-[[[4-[methoxy(oxido)amino]phenoxy]-phenoxyphosphoryl]amino]propanoate
CID 163846181
propan-2-yl (2S)-2-[[methyl(phenoxy)phosphoryl]amino]propanoate
CID 58463507
methyl 2-[[[4-(4-carbamoyl-5-hydroxyimidazol-1-yl)-2-methoxybutoxy]-phenoxyphosphoryl]amino]propanoate
CID 135258835
propan-2-yl 2-[[phenoxy(propan-2-yloxymethyl)phosphoryl]amino]propanoate
CID 90440549
propan-2-yl (2S)-2-[[(4-amino-2-fluorophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 145103905

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[[[(2S)-2-methoxyhex-4-ynoxy]-phenoxyphosphoryl]amino]propanoate?
The IUPAC name of propan-2-yl (2S)-2-[[[(2S)-2-methoxyhex-4-ynoxy]-phenoxyphosphoryl]amino]propanoate (CID 144582269) is propan-2-yl (2S)-2-[[[(2S)-2-methoxyhex-4-ynoxy]-phenoxyphosphoryl]amino]propanoate.
What is the SMILES notation for propan-2-yl (2S)-2-[[[(2S)-2-methoxyhex-4-ynoxy]-phenoxyphosphoryl]amino]propanoate?
The canonical SMILES for propan-2-yl (2S)-2-[[[(2S)-2-methoxyhex-4-ynoxy]-phenoxyphosphoryl]amino]propanoate is CC#CC[C@@H](COP(=O)(N[C@@H](C)C(=O)OC(C)C)Oc1ccccc1)OC.
What is the InChIKey of propan-2-yl (2S)-2-[[[(2S)-2-methoxyhex-4-ynoxy]-phenoxyphosphoryl]amino]propanoate?
The InChIKey is QZOWMPKGUNTIGK-ZAFKLKSISA-N. The full InChI is InChI=1S/C19H28NO6P/c1-6-7-11-18(23-5)14-24-27(22,26-17-12-9-8-10-13-17)20-16(4)19(21)25-15(2)3/h8-10,12-13,15-16,18H,11,14H2,1-5H3,(H,20,22)/t16-,18-,27?/m0/s1.
What are the key properties of propan-2-yl (2S)-2-[[[(2S)-2-methoxyhex-4-ynoxy]-phenoxyphosphoryl]amino]propanoate?
propan-2-yl (2S)-2-[[[(2S)-2-methoxyhex-4-ynoxy]-phenoxyphosphoryl]amino]propanoate has a molecular weight of 397.41 g/mol, XLogP of 3.55, 11 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-[[[(2S)-2-methoxyhex-4-ynoxy]-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 144582269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).