methyl (2S)-2-[[2,2-dimethylpropyl(phenoxy)phosphoryl]amino]propanoate

C15H24NO4P — CID 176807905

IUPACmethyl (2S)-2-[[2,2-dimethylpropyl(phenoxy)phosphoryl]amino]propanoate
SMILESCOC(=O)[C@H](C)NP(=O)(CC(C)(C)C)Oc1ccccc1
InChIInChI=1S/C15H24NO4P/c1-12(14(17)19-5)16-21(18,11-15(2,3)4)20-13-9-7-6-8-10-13/h6-10,12H,11H2,1-5H3,(H,16,18)/t12-,21?/m0/s1
InChIKeyNRJLKRIAPBRMQV-SXWUCCAISA-N
MW313.33 g/mol
LogP3.46
Rot. Bonds6

About methyl (2S)-2-[[2,2-dimethylpropyl(phenoxy)phosphoryl]amino]propanoate

methyl (2S)-2-[[2,2-dimethylpropyl(phenoxy)phosphoryl]amino]propanoate (PubChem CID 176807905) has the molecular formula C15H24NO4P and a molecular weight of 313.33 g/mol. Its IUPAC name is methyl (2S)-2-[[2,2-dimethylpropyl(phenoxy)phosphoryl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2,2-dimethylpropyl(phenoxy)phosphoryl]amino]propanoate
PubChem CID176807905
Molecular FormulaC15H24NO4P
Molecular Weight313.33 g/mol
Exact Mass313.14
IUPAC Namemethyl (2S)-2-[[2,2-dimethylpropyl(phenoxy)phosphoryl]amino]propanoate
SMILESCOC(=O)[C@H](C)NP(=O)(CC(C)(C)C)Oc1ccccc1
InChIInChI=1S/C15H24NO4P/c1-12(14(17)19-5)16-21(18,11-15(2,3)4)20-13-9-7-6-8-10-13/h6-10,12H,11H2,1-5H3,(H,16,18)/t12-,21?/m0/s1
InChIKeyNRJLKRIAPBRMQV-SXWUCCAISA-N
XLogP3.46
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.33
LogP ≤ 53.46
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

ethyl 2-[[2-methylpropyl(phenoxy)phosphoryl]amino]propanoate
CID 134359855
propan-2-yl 2-[[ethyl(phenoxy)phosphoryl]amino]propanoate
CID 123570379
propan-2-yl 2-[[phenoxy(propan-2-yloxymethyl)phosphoryl]amino]propanoate
CID 90440549
ethyl (2R)-2-[[tert-butyl(phenoxy)phosphoryl]amino]propanoate
CID 122527443
propan-2-yl 2-[[3-methylbutan-2-yloxymethyl(phenoxy)phosphoryl]amino]propanoate
CID 118967597
methyl (2S)-3-[chloro(phenoxy)phosphoryl]-2-methylpropanoate
CID 58475101
dimethyl (2R)-2-[[chloro(phenoxy)phosphoryl]amino]butanedioate
CID 11994048
ethyl (2S)-2-[[phenoxy(phenylmethoxymethyl)phosphoryl]amino]propanoate
CID 131990521
propan-2-yl (2S)-2-(diphenoxyphosphorylamino)propanoate
CID 90392548
2,2-dimethylpropyl(phenoxy)phosphinic acid
CID 20835951
N-[(2S)-1-ethoxy-1-oxopropan-2-yl]-phenoxyphosphonamidic acid
CID 141478072
cyclohexyl (2S)-2-[[ethyl(phenoxy)phosphoryl]amino]propanoate
CID 170067038

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2,2-dimethylpropyl(phenoxy)phosphoryl]amino]propanoate?
The IUPAC name of methyl (2S)-2-[[2,2-dimethylpropyl(phenoxy)phosphoryl]amino]propanoate (CID 176807905) is methyl (2S)-2-[[2,2-dimethylpropyl(phenoxy)phosphoryl]amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[[2,2-dimethylpropyl(phenoxy)phosphoryl]amino]propanoate?
The canonical SMILES for methyl (2S)-2-[[2,2-dimethylpropyl(phenoxy)phosphoryl]amino]propanoate is COC(=O)[C@H](C)NP(=O)(CC(C)(C)C)Oc1ccccc1.
What is the InChIKey of methyl (2S)-2-[[2,2-dimethylpropyl(phenoxy)phosphoryl]amino]propanoate?
The InChIKey is NRJLKRIAPBRMQV-SXWUCCAISA-N. The full InChI is InChI=1S/C15H24NO4P/c1-12(14(17)19-5)16-21(18,11-15(2,3)4)20-13-9-7-6-8-10-13/h6-10,12H,11H2,1-5H3,(H,16,18)/t12-,21?/m0/s1.
What are the key properties of methyl (2S)-2-[[2,2-dimethylpropyl(phenoxy)phosphoryl]amino]propanoate?
methyl (2S)-2-[[2,2-dimethylpropyl(phenoxy)phosphoryl]amino]propanoate has a molecular weight of 313.33 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[2,2-dimethylpropyl(phenoxy)phosphoryl]amino]propanoate is sourced from PubChem (CID 176807905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).