propan-2-yl (2S)-2-(diphenoxyphosphorylamino)propanoate

C18H22NO5P — CID 90392548

IUPACpropan-2-yl (2S)-2-(diphenoxyphosphorylamino)propanoate
SMILESCC(C)OC(=O)[C@H](C)NP(=O)(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C18H22NO5P/c1-14(2)22-18(20)15(3)19-25(21,23-16-10-6-4-7-11-16)24-17-12-8-5-9-13-17/h4-15H,1-3H3,(H,19,21)/t15-/m0/s1
InChIKeyNSPCDLIQQUEOKY-HNNXBMFYSA-N
MW363.35 g/mol
LogP4.18
Rot. Bonds8

About propan-2-yl (2S)-2-(diphenoxyphosphorylamino)propanoate

propan-2-yl (2S)-2-(diphenoxyphosphorylamino)propanoate (PubChem CID 90392548) has the molecular formula C18H22NO5P and a molecular weight of 363.35 g/mol. Its IUPAC name is propan-2-yl (2S)-2-(diphenoxyphosphorylamino)propanoate.

Molecular Properties

Compound Namepropan-2-yl (2S)-2-(diphenoxyphosphorylamino)propanoate
PubChem CID90392548
Molecular FormulaC18H22NO5P
Molecular Weight363.35 g/mol
Exact Mass363.12
IUPAC Namepropan-2-yl (2S)-2-(diphenoxyphosphorylamino)propanoate
SMILESCC(C)OC(=O)[C@H](C)NP(=O)(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C18H22NO5P/c1-14(2)22-18(20)15(3)19-25(21,23-16-10-6-4-7-11-16)24-17-12-8-5-9-13-17/h4-15H,1-3H3,(H,19,21)/t15-/m0/s1
InChIKeyNSPCDLIQQUEOKY-HNNXBMFYSA-N
XLogP4.18
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.35
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl (2S)-2-[[methoxy(phenoxy)phosphoryl]amino]propanoate
CID 90055745
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-[[methyl(phenoxy)phosphoryl]amino]propanoate
CID 58463507
propan-2-yl 2-[[phenoxy(propan-2-yl)phosphoryl]amino]propanoate
CID 72578666
propan-2-yl (2S)-2-[[[4-[methoxy(oxido)amino]phenoxy]-phenoxyphosphoryl]amino]propanoate
CID 163846181
propan-2-yl (2R)-2-[[phenoxy-(2,3,4,6-tetrafluoro-5-methylphenoxy)phosphoryl]amino]propanoate
CID 130377334
propan-2-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-(4-phenylphenoxy)phosphoryl]amino]propanoate
CID 118571155
propan-2-yl (2S)-2-[[(2-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 56649062
propan-2-yl 2-[[ethyl(phenoxy)phosphoryl]amino]propanoate
CID 123570379
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-(diphenoxyphosphorylamino)propanoate?
The IUPAC name of propan-2-yl (2S)-2-(diphenoxyphosphorylamino)propanoate (CID 90392548) is propan-2-yl (2S)-2-(diphenoxyphosphorylamino)propanoate.
What is the SMILES notation for propan-2-yl (2S)-2-(diphenoxyphosphorylamino)propanoate?
The canonical SMILES for propan-2-yl (2S)-2-(diphenoxyphosphorylamino)propanoate is CC(C)OC(=O)[C@H](C)NP(=O)(Oc1ccccc1)Oc1ccccc1.
What is the InChIKey of propan-2-yl (2S)-2-(diphenoxyphosphorylamino)propanoate?
The InChIKey is NSPCDLIQQUEOKY-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H22NO5P/c1-14(2)22-18(20)15(3)19-25(21,23-16-10-6-4-7-11-16)24-17-12-8-5-9-13-17/h4-15H,1-3H3,(H,19,21)/t15-/m0/s1.
What are the key properties of propan-2-yl (2S)-2-(diphenoxyphosphorylamino)propanoate?
propan-2-yl (2S)-2-(diphenoxyphosphorylamino)propanoate has a molecular weight of 363.35 g/mol, XLogP of 4.18, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-2-(diphenoxyphosphorylamino)propanoate is sourced from PubChem (CID 90392548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).