ethyl (2S)-2-[[[(2R)-1-(methylamino)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate

C16H27N2O5P — CID 71120514

IUPACethyl (2S)-2-[[[(2R)-1-(methylamino)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate
SMILESCCOC(=O)[C@H](C)NP(=O)(CO[C@H](C)CNC)Oc1ccccc1
InChIInChI=1S/C16H27N2O5P/c1-5-21-16(19)14(3)18-24(20,12-22-13(2)11-17-4)23-15-9-7-6-8-10-15/h6-10,13-14,17H,5,11-12H2,1-4H3,(H,18,20)/t13-,14+,24?/m1/s1
InChIKeyAYKNTJLNTIQPAB-OQDLIYHKSA-N
MW358.38 g/mol
LogP2.38
Rot. Bonds11

About ethyl (2S)-2-[[[(2R)-1-(methylamino)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate

ethyl (2S)-2-[[[(2R)-1-(methylamino)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate (PubChem CID 71120514) has the molecular formula C16H27N2O5P and a molecular weight of 358.38 g/mol. Its IUPAC name is ethyl (2S)-2-[[[(2R)-1-(methylamino)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[[[(2R)-1-(methylamino)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate
PubChem CID71120514
Molecular FormulaC16H27N2O5P
Molecular Weight358.38 g/mol
Exact Mass358.17
IUPAC Nameethyl (2S)-2-[[[(2R)-1-(methylamino)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate
SMILESCCOC(=O)[C@H](C)NP(=O)(CO[C@H](C)CNC)Oc1ccccc1
InChIInChI=1S/C16H27N2O5P/c1-5-21-16(19)14(3)18-24(20,12-22-13(2)11-17-4)23-15-9-7-6-8-10-15/h6-10,13-14,17H,5,11-12H2,1-4H3,(H,18,20)/t13-,14+,24?/m1/s1
InChIKeyAYKNTJLNTIQPAB-OQDLIYHKSA-N
XLogP2.38
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.38
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[[2-methylpropyl(phenoxy)phosphoryl]amino]propanoate
CID 134359855
ethyl (2S)-2-[[phenoxy(phenylmethoxymethyl)phosphoryl]amino]propanoate
CID 131990521
propan-2-yl 2-[[phenoxy(propan-2-yloxymethyl)phosphoryl]amino]propanoate
CID 90440549
N-[(2S)-1-ethoxy-1-oxopropan-2-yl]-phenoxyphosphonamidic acid
CID 141478072
propan-2-yl 2-[[3-methylbutan-2-yloxymethyl(phenoxy)phosphoryl]amino]propanoate
CID 118967597
ethyl (2R)-2-[[phenoxy(propan-2-yl)phosphinothioyl]amino]propanoate
CID 134165823
propan-2-yl 2-[[ethyl(phenoxy)phosphoryl]amino]propanoate
CID 123570379
ethyl (2R)-2-[[tert-butyl(phenoxy)phosphoryl]amino]propanoate
CID 122527443
ethyl (2S)-2-[[phenoxy-[3-(phenylmethoxycarbonylamino)propyl]phosphoryl]amino]propanoate
CID 71121798
[4-[[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxyphenyl]-hydroxy-methylideneazanium
CID 157191496
methyl (2S)-2-[[2,2-dimethylpropyl(phenoxy)phosphoryl]amino]propanoate
CID 176807905
ethyl (2S)-2-[[phenoxy-[[4-[[(4R,5S,6S,7R)-1,3,7-tribenzyl-5,6-dihydroxy-2-oxo-1,3-diazepan-4-yl]methyl]phenoxy]methyl]phosphoryl]amino]propanoate
CID 59132384

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[[(2R)-1-(methylamino)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate?
The IUPAC name of ethyl (2S)-2-[[[(2R)-1-(methylamino)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate (CID 71120514) is ethyl (2S)-2-[[[(2R)-1-(methylamino)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate.
What is the SMILES notation for ethyl (2S)-2-[[[(2R)-1-(methylamino)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate?
The canonical SMILES for ethyl (2S)-2-[[[(2R)-1-(methylamino)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate is CCOC(=O)[C@H](C)NP(=O)(CO[C@H](C)CNC)Oc1ccccc1.
What is the InChIKey of ethyl (2S)-2-[[[(2R)-1-(methylamino)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate?
The InChIKey is AYKNTJLNTIQPAB-OQDLIYHKSA-N. The full InChI is InChI=1S/C16H27N2O5P/c1-5-21-16(19)14(3)18-24(20,12-22-13(2)11-17-4)23-15-9-7-6-8-10-15/h6-10,13-14,17H,5,11-12H2,1-4H3,(H,18,20)/t13-,14+,24?/m1/s1.
What are the key properties of ethyl (2S)-2-[[[(2R)-1-(methylamino)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate?
ethyl (2S)-2-[[[(2R)-1-(methylamino)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate has a molecular weight of 358.38 g/mol, XLogP of 2.38, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[[[(2R)-1-(methylamino)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 71120514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).