propan-2-yl (2S)-2-[[methyl-(3-methylphenoxy)phosphoryl]amino]propanoate

C14H22NO4P — CID 126647669

IUPACpropan-2-yl (2S)-2-[[methyl-(3-methylphenoxy)phosphoryl]amino]propanoate
SMILESCc1cccc(OP(C)(=O)N[C@@H](C)C(=O)OC(C)C)c1
InChIInChI=1S/C14H22NO4P/c1-10(2)18-14(16)12(4)15-20(5,17)19-13-8-6-7-11(3)9-13/h6-10,12H,1-5H3,(H,15,17)/t12-,20?/m0/s1
InChIKeyAMBZPKZTJQCYDW-SVZXGPMESA-N
MW299.31 g/mol
LogP3.13
Rot. Bonds6

About propan-2-yl (2S)-2-[[methyl-(3-methylphenoxy)phosphoryl]amino]propanoate

propan-2-yl (2S)-2-[[methyl-(3-methylphenoxy)phosphoryl]amino]propanoate (PubChem CID 126647669) has the molecular formula C14H22NO4P and a molecular weight of 299.31 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[methyl-(3-methylphenoxy)phosphoryl]amino]propanoate.

Molecular Properties

Compound Namepropan-2-yl (2S)-2-[[methyl-(3-methylphenoxy)phosphoryl]amino]propanoate
PubChem CID126647669
Molecular FormulaC14H22NO4P
Molecular Weight299.31 g/mol
Exact Mass299.13
IUPAC Namepropan-2-yl (2S)-2-[[methyl-(3-methylphenoxy)phosphoryl]amino]propanoate
SMILESCc1cccc(OP(C)(=O)N[C@@H](C)C(=O)OC(C)C)c1
InChIInChI=1S/C14H22NO4P/c1-10(2)18-14(16)12(4)15-20(5,17)19-13-8-6-7-11(3)9-13/h6-10,12H,1-5H3,(H,15,17)/t12-,20?/m0/s1
InChIKeyAMBZPKZTJQCYDW-SVZXGPMESA-N
XLogP3.13
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.31
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze propan-2-yl (2S)-2-[[methyl-(3-methylphenoxy)phosphoryl]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-[[methyl(phenoxy)phosphoryl]amino]propanoate
CID 58463507
propan-2-yl (2S)-2-[[tert-butyl-(3-methylphenoxy)phosphoryl]amino]propanoate
CID 126647671
propan-2-yl (2S)-2-(diphenoxyphosphorylamino)propanoate
CID 90392548
propan-2-yl (2S)-2-[[iodo-(4-methylphenoxy)phosphoryl]amino]propanoate
CID 163894846
propan-2-yl (2S)-2-[[tert-butyl-(3-methoxyphenoxy)phosphoryl]amino]propanoate
CID 126647572
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 (2S)-2-[[(4-methylphenyl)sulfanyl-phenoxyphosphoryl]amino]propanoate
CID 130465437
1-dimethylphosphoryloxy-3-methylbenzene
CID 23081729
propan-2-yl 2-[[ethyl(phenoxy)phosphoryl]amino]propanoate
CID 123570379
2-methylbutyl (2S)-2-[[methyl(phenoxy)phosphoryl]amino]propanoate
CID 126693124
azane;bis(3-methylphenyl) hydrogen phosphate
CID 2843505

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[[methyl-(3-methylphenoxy)phosphoryl]amino]propanoate?
The IUPAC name of propan-2-yl (2S)-2-[[methyl-(3-methylphenoxy)phosphoryl]amino]propanoate (CID 126647669) is propan-2-yl (2S)-2-[[methyl-(3-methylphenoxy)phosphoryl]amino]propanoate.
What is the SMILES notation for propan-2-yl (2S)-2-[[methyl-(3-methylphenoxy)phosphoryl]amino]propanoate?
The canonical SMILES for propan-2-yl (2S)-2-[[methyl-(3-methylphenoxy)phosphoryl]amino]propanoate is Cc1cccc(OP(C)(=O)N[C@@H](C)C(=O)OC(C)C)c1.
What is the InChIKey of propan-2-yl (2S)-2-[[methyl-(3-methylphenoxy)phosphoryl]amino]propanoate?
The InChIKey is AMBZPKZTJQCYDW-SVZXGPMESA-N. The full InChI is InChI=1S/C14H22NO4P/c1-10(2)18-14(16)12(4)15-20(5,17)19-13-8-6-7-11(3)9-13/h6-10,12H,1-5H3,(H,15,17)/t12-,20?/m0/s1.
What are the key properties of propan-2-yl (2S)-2-[[methyl-(3-methylphenoxy)phosphoryl]amino]propanoate?
propan-2-yl (2S)-2-[[methyl-(3-methylphenoxy)phosphoryl]amino]propanoate has a molecular weight of 299.31 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-2-[[methyl-(3-methylphenoxy)phosphoryl]amino]propanoate is sourced from PubChem (CID 126647669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).