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

C13H20NO4P — CID 58463507

IUPACpropan-2-yl (2S)-2-[[methyl(phenoxy)phosphoryl]amino]propanoate
SMILESCC(C)OC(=O)[C@H](C)NP(C)(=O)Oc1ccccc1
InChIInChI=1S/C13H20NO4P/c1-10(2)17-13(15)11(3)14-19(4,16)18-12-8-6-5-7-9-12/h5-11H,1-4H3,(H,14,16)/t11-,19?/m0/s1
InChIKeyBMWLMKWXWGIGHC-IFGYVTRGSA-N
MW285.28 g/mol
LogP2.82
Rot. Bonds6

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

propan-2-yl (2S)-2-[[methyl(phenoxy)phosphoryl]amino]propanoate (PubChem CID 58463507) has the molecular formula C13H20NO4P and a molecular weight of 285.28 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[methyl(phenoxy)phosphoryl]amino]propanoate.

Molecular Properties

Compound Namepropan-2-yl (2S)-2-[[methyl(phenoxy)phosphoryl]amino]propanoate
PubChem CID58463507
Molecular FormulaC13H20NO4P
Molecular Weight285.28 g/mol
Exact Mass285.11
IUPAC Namepropan-2-yl (2S)-2-[[methyl(phenoxy)phosphoryl]amino]propanoate
SMILESCC(C)OC(=O)[C@H](C)NP(C)(=O)Oc1ccccc1
InChIInChI=1S/C13H20NO4P/c1-10(2)17-13(15)11(3)14-19(4,16)18-12-8-6-5-7-9-12/h5-11H,1-4H3,(H,14,16)/t11-,19?/m0/s1
InChIKeyBMWLMKWXWGIGHC-IFGYVTRGSA-N
XLogP2.82
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.28
LogP ≤ 52.82
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-(diphenoxyphosphorylamino)propanoate
CID 90392548
propan-2-yl (2S)-2-[[methyl-(3-methylphenoxy)phosphoryl]amino]propanoate
CID 126647669
propan-2-yl 2-[[methyl-[4-(4-methylphenyl)phenoxy]phosphoryl]amino]propanoate
CID 123446714
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
propan-2-yl 2-[[phenoxy(propan-2-yloxymethyl)phosphoryl]amino]propanoate
CID 90440549
2-methylbutyl (2S)-2-[[methyl(phenoxy)phosphoryl]amino]propanoate
CID 126693124
propan-2-yl 2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 87400602
propan-2-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 53476763
propan-2-yl 2-[[2-methylpropoxy(phenoxy)phosphoryl]amino]propanoate
CID 164823812
propan-2-yl 2-[[3-methylbutan-2-yloxymethyl(phenoxy)phosphoryl]amino]propanoate
CID 118967597

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[[methyl(phenoxy)phosphoryl]amino]propanoate?
The IUPAC name of propan-2-yl (2S)-2-[[methyl(phenoxy)phosphoryl]amino]propanoate (CID 58463507) is propan-2-yl (2S)-2-[[methyl(phenoxy)phosphoryl]amino]propanoate.
What is the SMILES notation for propan-2-yl (2S)-2-[[methyl(phenoxy)phosphoryl]amino]propanoate?
The canonical SMILES for propan-2-yl (2S)-2-[[methyl(phenoxy)phosphoryl]amino]propanoate is CC(C)OC(=O)[C@H](C)NP(C)(=O)Oc1ccccc1.
What is the InChIKey of propan-2-yl (2S)-2-[[methyl(phenoxy)phosphoryl]amino]propanoate?
The InChIKey is BMWLMKWXWGIGHC-IFGYVTRGSA-N. The full InChI is InChI=1S/C13H20NO4P/c1-10(2)17-13(15)11(3)14-19(4,16)18-12-8-6-5-7-9-12/h5-11H,1-4H3,(H,14,16)/t11-,19?/m0/s1.
What are the key properties of propan-2-yl (2S)-2-[[methyl(phenoxy)phosphoryl]amino]propanoate?
propan-2-yl (2S)-2-[[methyl(phenoxy)phosphoryl]amino]propanoate has a molecular weight of 285.28 g/mol, XLogP of 2.82, 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(phenoxy)phosphoryl]amino]propanoate is sourced from PubChem (CID 58463507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).