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

C18H22FN2O5P — CID 145103905

IUPACpropan-2-yl (2S)-2-[[(4-amino-2-fluorophenoxy)-phenoxyphosphoryl]amino]propanoate
SMILESCC(C)OC(=O)[C@H](C)NP(=O)(Oc1ccccc1)Oc1ccc(N)cc1F
InChIInChI=1S/C18H22FN2O5P/c1-12(2)24-18(22)13(3)21-27(23,25-15-7-5-4-6-8-15)26-17-10-9-14(20)11-16(17)19/h4-13H,20H2,1-3H3,(H,21,23)/t13-,27?/m0/s1
InChIKeyXTLICCKOOJKOKK-NGXIVSIZSA-N
MW396.36 g/mol
LogP3.90
Rot. Bonds8

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

propan-2-yl (2S)-2-[[(4-amino-2-fluorophenoxy)-phenoxyphosphoryl]amino]propanoate (PubChem CID 145103905) has the molecular formula C18H22FN2O5P and a molecular weight of 396.36 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[(4-amino-2-fluorophenoxy)-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

Compound Namepropan-2-yl (2S)-2-[[(4-amino-2-fluorophenoxy)-phenoxyphosphoryl]amino]propanoate
PubChem CID145103905
Molecular FormulaC18H22FN2O5P
Molecular Weight396.36 g/mol
Exact Mass396.13
IUPAC Namepropan-2-yl (2S)-2-[[(4-amino-2-fluorophenoxy)-phenoxyphosphoryl]amino]propanoate
SMILESCC(C)OC(=O)[C@H](C)NP(=O)(Oc1ccccc1)Oc1ccc(N)cc1F
InChIInChI=1S/C18H22FN2O5P/c1-12(2)24-18(22)13(3)21-27(23,25-15-7-5-4-6-8-15)26-17-10-9-14(20)11-16(17)19/h4-13H,20H2,1-3H3,(H,21,23)/t13-,27?/m0/s1
InChIKeyXTLICCKOOJKOKK-NGXIVSIZSA-N
XLogP3.90
TPSA99.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.36
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze propan-2-yl (2S)-2-[[(4-amino-2-fluorophenoxy)-phenoxyphosphoryl]amino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

propan-2-yl (2S)-2-(diphenoxyphosphorylamino)propanoate
CID 90392548
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-[[methoxy(phenoxy)phosphoryl]amino]propanoate
CID 90055745
propan-2-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-(4-phenylphenoxy)phosphoryl]amino]propanoate
CID 118571155
propan-2-yl (2R)-2-[[phenoxy-(2,3,4,6-tetrafluoro-5-methylphenoxy)phosphoryl]amino]propanoate
CID 130377334
propan-2-yl (2S)-2-[[(2-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 56649062
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 2-[[ethyl(phenoxy)phosphoryl]amino]propanoate
CID 123570379

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[[(4-amino-2-fluorophenoxy)-phenoxyphosphoryl]amino]propanoate?
The IUPAC name of propan-2-yl (2S)-2-[[(4-amino-2-fluorophenoxy)-phenoxyphosphoryl]amino]propanoate (CID 145103905) is propan-2-yl (2S)-2-[[(4-amino-2-fluorophenoxy)-phenoxyphosphoryl]amino]propanoate.
What is the SMILES notation for propan-2-yl (2S)-2-[[(4-amino-2-fluorophenoxy)-phenoxyphosphoryl]amino]propanoate?
The canonical SMILES for propan-2-yl (2S)-2-[[(4-amino-2-fluorophenoxy)-phenoxyphosphoryl]amino]propanoate is CC(C)OC(=O)[C@H](C)NP(=O)(Oc1ccccc1)Oc1ccc(N)cc1F.
What is the InChIKey of propan-2-yl (2S)-2-[[(4-amino-2-fluorophenoxy)-phenoxyphosphoryl]amino]propanoate?
The InChIKey is XTLICCKOOJKOKK-NGXIVSIZSA-N. The full InChI is InChI=1S/C18H22FN2O5P/c1-12(2)24-18(22)13(3)21-27(23,25-15-7-5-4-6-8-15)26-17-10-9-14(20)11-16(17)19/h4-13H,20H2,1-3H3,(H,21,23)/t13-,27?/m0/s1.
What are the key properties of propan-2-yl (2S)-2-[[(4-amino-2-fluorophenoxy)-phenoxyphosphoryl]amino]propanoate?
propan-2-yl (2S)-2-[[(4-amino-2-fluorophenoxy)-phenoxyphosphoryl]amino]propanoate has a molecular weight of 396.36 g/mol, XLogP of 3.90, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-2-[[(4-amino-2-fluorophenoxy)-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 145103905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).