propan-2-yl 2-[[methyl-[4-(4-methylphenyl)phenoxy]phosphoryl]amino]propanoate

C20H26NO4P — CID 123446714

IUPACpropan-2-yl 2-[[methyl-[4-(4-methylphenyl)phenoxy]phosphoryl]amino]propanoate
SMILESCc1ccc(-c2ccc(OP(C)(=O)NC(C)C(=O)OC(C)C)cc2)cc1
InChIInChI=1S/C20H26NO4P/c1-14(2)24-20(22)16(4)21-26(5,23)25-19-12-10-18(11-13-19)17-8-6-15(3)7-9-17/h6-14,16H,1-5H3,(H,21,23)
InChIKeyWUJBIEUMZFBOSM-UHFFFAOYSA-N
MW375.41 g/mol
LogP4.79
Rot. Bonds7

About propan-2-yl 2-[[methyl-[4-(4-methylphenyl)phenoxy]phosphoryl]amino]propanoate

propan-2-yl 2-[[methyl-[4-(4-methylphenyl)phenoxy]phosphoryl]amino]propanoate (PubChem CID 123446714) has the molecular formula C20H26NO4P and a molecular weight of 375.41 g/mol. Its IUPAC name is propan-2-yl 2-[[methyl-[4-(4-methylphenyl)phenoxy]phosphoryl]amino]propanoate.

Molecular Properties

Compound Namepropan-2-yl 2-[[methyl-[4-(4-methylphenyl)phenoxy]phosphoryl]amino]propanoate
PubChem CID123446714
Molecular FormulaC20H26NO4P
Molecular Weight375.41 g/mol
Exact Mass375.16
IUPAC Namepropan-2-yl 2-[[methyl-[4-(4-methylphenyl)phenoxy]phosphoryl]amino]propanoate
SMILESCc1ccc(-c2ccc(OP(C)(=O)NC(C)C(=O)OC(C)C)cc2)cc1
InChIInChI=1S/C20H26NO4P/c1-14(2)24-20(22)16(4)21-26(5,23)25-19-12-10-18(11-13-19)17-8-6-15(3)7-9-17/h6-14,16H,1-5H3,(H,21,23)
InChIKeyWUJBIEUMZFBOSM-UHFFFAOYSA-N
XLogP4.79
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.41
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl (2S)-2-[[methyl(phenoxy)phosphoryl]amino]propanoate
CID 58463507
propan-2-yl (2S)-2-[[iodo-(4-methylphenoxy)phosphoryl]amino]propanoate
CID 163894846
propan-2-yl (2S)-2-[[methyl-(3-methylphenoxy)phosphoryl]amino]propanoate
CID 126647669
propan-2-yl (2S)-2-[[(4-methylphenyl)sulfanyl-phenoxyphosphoryl]amino]propanoate
CID 130465437
ethyl (2S)-2-[[(4-chlorophenoxy)-methylphosphoryl]amino]propanoate
CID 59483411
propan-2-yl (2S)-2-(diphenoxyphosphorylamino)propanoate
CID 90392548
propan-2-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-(4-phenylphenoxy)phosphoryl]amino]propanoate
CID 118571155
propan-2-yl 2-[[phenoxy(propan-2-yl)phosphoryl]amino]propanoate
CID 72578666
propan-2-yl (2S)-2-[[methoxy(phenoxy)phosphoryl]amino]propanoate
CID 90055745
propan-2-yl 2-[[ethyl(phenoxy)phosphoryl]amino]propanoate
CID 123570379
1-chloro-4-dichlorophosphoryloxybenzene;methane;phosphoryl trichloride;propan-2-yl (2S)-2-[[chloro-(4-chlorophenoxy)phosphoryl]amino]propanoate
CID 161104099
propan-2-yl 2-[[phenoxy(propan-2-yloxymethyl)phosphoryl]amino]propanoate
CID 90440549

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[methyl-[4-(4-methylphenyl)phenoxy]phosphoryl]amino]propanoate?
The IUPAC name of propan-2-yl 2-[[methyl-[4-(4-methylphenyl)phenoxy]phosphoryl]amino]propanoate (CID 123446714) is propan-2-yl 2-[[methyl-[4-(4-methylphenyl)phenoxy]phosphoryl]amino]propanoate.
What is the SMILES notation for propan-2-yl 2-[[methyl-[4-(4-methylphenyl)phenoxy]phosphoryl]amino]propanoate?
The canonical SMILES for propan-2-yl 2-[[methyl-[4-(4-methylphenyl)phenoxy]phosphoryl]amino]propanoate is Cc1ccc(-c2ccc(OP(C)(=O)NC(C)C(=O)OC(C)C)cc2)cc1.
What is the InChIKey of propan-2-yl 2-[[methyl-[4-(4-methylphenyl)phenoxy]phosphoryl]amino]propanoate?
The InChIKey is WUJBIEUMZFBOSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26NO4P/c1-14(2)24-20(22)16(4)21-26(5,23)25-19-12-10-18(11-13-19)17-8-6-15(3)7-9-17/h6-14,16H,1-5H3,(H,21,23).
What are the key properties of propan-2-yl 2-[[methyl-[4-(4-methylphenyl)phenoxy]phosphoryl]amino]propanoate?
propan-2-yl 2-[[methyl-[4-(4-methylphenyl)phenoxy]phosphoryl]amino]propanoate has a molecular weight of 375.41 g/mol, XLogP of 4.79, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[[methyl-[4-(4-methylphenyl)phenoxy]phosphoryl]amino]propanoate is sourced from PubChem (CID 123446714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).