propan-2-yl (2S)-2-[[methoxymethyl(pyridin-2-ylsulfanyl)phosphoryl]amino]propanoate

C13H21N2O4PS — CID 130324452

IUPACpropan-2-yl (2S)-2-[[methoxymethyl(pyridin-2-ylsulfanyl)phosphoryl]amino]propanoate
SMILESCOCP(=O)(N[C@@H](C)C(=O)OC(C)C)Sc1ccccn1
InChIInChI=1S/C13H21N2O4PS/c1-10(2)19-13(16)11(3)15-20(17,9-18-4)21-12-7-5-6-8-14-12/h5-8,10-11H,9H2,1-4H3,(H,15,17)/t11-,20?/m0/s1
InChIKeyVYRGDXFFBQHPQF-ZOZMEPSFSA-N
MW332.36 g/mol
LogP2.90
Rot. Bonds8

About propan-2-yl (2S)-2-[[methoxymethyl(pyridin-2-ylsulfanyl)phosphoryl]amino]propanoate

propan-2-yl (2S)-2-[[methoxymethyl(pyridin-2-ylsulfanyl)phosphoryl]amino]propanoate (PubChem CID 130324452) has the molecular formula C13H21N2O4PS and a molecular weight of 332.36 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[methoxymethyl(pyridin-2-ylsulfanyl)phosphoryl]amino]propanoate.

Molecular Properties

Compound Namepropan-2-yl (2S)-2-[[methoxymethyl(pyridin-2-ylsulfanyl)phosphoryl]amino]propanoate
PubChem CID130324452
Molecular FormulaC13H21N2O4PS
Molecular Weight332.36 g/mol
Exact Mass332.10
IUPAC Namepropan-2-yl (2S)-2-[[methoxymethyl(pyridin-2-ylsulfanyl)phosphoryl]amino]propanoate
SMILESCOCP(=O)(N[C@@H](C)C(=O)OC(C)C)Sc1ccccn1
InChIInChI=1S/C13H21N2O4PS/c1-10(2)19-13(16)11(3)15-20(17,9-18-4)21-12-7-5-6-8-14-12/h5-8,10-11H,9H2,1-4H3,(H,15,17)/t11-,20?/m0/s1
InChIKeyVYRGDXFFBQHPQF-ZOZMEPSFSA-N
XLogP2.90
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-bromo-3-pyridin-2-ylsulfanylpropanoate
CID 81091172
propan-2-yl (2S)-2-(diphenoxyphosphorylamino)propanoate
CID 90392548
propan-2-yl 2-[[phenoxy(propan-2-yloxymethyl)phosphoryl]amino]propanoate
CID 90440549
propan-2-yl 2-[[3-methylbutan-2-yloxymethyl(phenoxy)phosphoryl]amino]propanoate
CID 118967597
dimethyl (2S,3S)-2,3-bis(pyridin-2-ylsulfanyl)butanedioate
CID 7140272
propan-2-yl (2S)-2-[[methyl(phenoxy)phosphoryl]amino]propanoate
CID 58463507
propan-2-yl (2S)-2-[[(3,5-dichlorophenyl)sulfanyl-phenoxyphosphoryl]amino]propanoate
CID 118973866
propan-2-yl (2S)-2-[[1-aminoethoxy(methoxymethyl)phosphoryl]amino]propanoate
CID 170045491
propan-2-yl 2-[[phenoxy(propan-2-yl)phosphoryl]amino]propanoate
CID 72578666
propan-2-yl (2S)-2-[[2-aminoethylsulfanyl(phenoxy)phosphoryl]amino]propanoate;2,2,2-trifluoroacetic acid
CID 175908909
ethyl (2S)-2-[[(2,3,4,5,6-pentafluorophenyl)sulfanyl-phenoxyphosphoryl]amino]propanoate;ethyl (2S)-2-[[(2,3,4,5,6-pentafluorophenyl)sulfanyl-phenoxyphosphoryl]amino]propanoate;methyl (2S)-2-[[(2,3,4,5,6-pentafluorophenyl)sulfanyl-phenoxyphosphoryl]amino]propanoate;methyl (2S)-2-[[(2,3,4,5,6-pentafluorophenyl)sulfanyl-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenyl)sulfanyl-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenyl)sulfanyl-phenoxyphosphoryl]amino]propanoate
CID 160519403
propan-2-yl 2-[[2-methylpropoxy(phenoxy)phosphoryl]amino]propanoate
CID 164823812

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[[methoxymethyl(pyridin-2-ylsulfanyl)phosphoryl]amino]propanoate?
The IUPAC name of propan-2-yl (2S)-2-[[methoxymethyl(pyridin-2-ylsulfanyl)phosphoryl]amino]propanoate (CID 130324452) is propan-2-yl (2S)-2-[[methoxymethyl(pyridin-2-ylsulfanyl)phosphoryl]amino]propanoate.
What is the SMILES notation for propan-2-yl (2S)-2-[[methoxymethyl(pyridin-2-ylsulfanyl)phosphoryl]amino]propanoate?
The canonical SMILES for propan-2-yl (2S)-2-[[methoxymethyl(pyridin-2-ylsulfanyl)phosphoryl]amino]propanoate is COCP(=O)(N[C@@H](C)C(=O)OC(C)C)Sc1ccccn1.
What is the InChIKey of propan-2-yl (2S)-2-[[methoxymethyl(pyridin-2-ylsulfanyl)phosphoryl]amino]propanoate?
The InChIKey is VYRGDXFFBQHPQF-ZOZMEPSFSA-N. The full InChI is InChI=1S/C13H21N2O4PS/c1-10(2)19-13(16)11(3)15-20(17,9-18-4)21-12-7-5-6-8-14-12/h5-8,10-11H,9H2,1-4H3,(H,15,17)/t11-,20?/m0/s1.
What are the key properties of propan-2-yl (2S)-2-[[methoxymethyl(pyridin-2-ylsulfanyl)phosphoryl]amino]propanoate?
propan-2-yl (2S)-2-[[methoxymethyl(pyridin-2-ylsulfanyl)phosphoryl]amino]propanoate has a molecular weight of 332.36 g/mol, XLogP of 2.90, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-2-[[methoxymethyl(pyridin-2-ylsulfanyl)phosphoryl]amino]propanoate is sourced from PubChem (CID 130324452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).