propan-2-yl (2S)-2-[[(3,5-dichlorophenyl)sulfanyl-phenoxyphosphoryl]amino]propanoate

C18H20Cl2NO4PS — CID 118973866

IUPACpropan-2-yl (2S)-2-[[(3,5-dichlorophenyl)sulfanyl-phenoxyphosphoryl]amino]propanoate
SMILESCC(C)OC(=O)[C@H](C)NP(=O)(Oc1ccccc1)Sc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C18H20Cl2NO4PS/c1-12(2)24-18(22)13(3)21-26(23,25-16-7-5-4-6-8-16)27-17-10-14(19)9-15(20)11-17/h4-13H,1-3H3,(H,21,23)/t13-,26?/m0/s1
InChIKeyBUMHWOHHIZBEDC-ABGKOZRJSA-N
MW448.31 g/mol
LogP6.20
Rot. Bonds8

About propan-2-yl (2S)-2-[[(3,5-dichlorophenyl)sulfanyl-phenoxyphosphoryl]amino]propanoate

propan-2-yl (2S)-2-[[(3,5-dichlorophenyl)sulfanyl-phenoxyphosphoryl]amino]propanoate (PubChem CID 118973866) has the molecular formula C18H20Cl2NO4PS and a molecular weight of 448.31 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[(3,5-dichlorophenyl)sulfanyl-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

Compound Namepropan-2-yl (2S)-2-[[(3,5-dichlorophenyl)sulfanyl-phenoxyphosphoryl]amino]propanoate
PubChem CID118973866
Molecular FormulaC18H20Cl2NO4PS
Molecular Weight448.31 g/mol
Exact Mass447.02
IUPAC Namepropan-2-yl (2S)-2-[[(3,5-dichlorophenyl)sulfanyl-phenoxyphosphoryl]amino]propanoate
SMILESCC(C)OC(=O)[C@H](C)NP(=O)(Oc1ccccc1)Sc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C18H20Cl2NO4PS/c1-12(2)24-18(22)13(3)21-26(23,25-16-7-5-4-6-8-16)27-17-10-14(19)9-15(20)11-17/h4-13H,1-3H3,(H,21,23)/t13-,26?/m0/s1
InChIKeyBUMHWOHHIZBEDC-ABGKOZRJSA-N
XLogP6.20
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.31
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[(3,5-dichlorophenyl)sulfanyl-phenoxyphosphoryl]amino]propanoic acid
CID 118962482
propan-2-yl (2S)-2-[[(4-methylphenyl)sulfanyl-phenoxyphosphoryl]amino]propanoate
CID 130465437
propan-2-yl (2S)-2-(diphenoxyphosphorylamino)propanoate
CID 90392548
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 (2S)-2-[[methyl(phenoxy)phosphoryl]amino]propanoate
CID 58463507
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 (2S)-2-[[2-aminoethylsulfanyl(phenoxy)phosphoryl]amino]propanoate;2,2,2-trifluoroacetic acid
CID 175908909
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
propan-2-yl 2-[[methylsulfanyl(phenoxymethyl)phosphoryl]amino]propanoate
CID 123448021

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[[(3,5-dichlorophenyl)sulfanyl-phenoxyphosphoryl]amino]propanoate?
The IUPAC name of propan-2-yl (2S)-2-[[(3,5-dichlorophenyl)sulfanyl-phenoxyphosphoryl]amino]propanoate (CID 118973866) is propan-2-yl (2S)-2-[[(3,5-dichlorophenyl)sulfanyl-phenoxyphosphoryl]amino]propanoate.
What is the SMILES notation for propan-2-yl (2S)-2-[[(3,5-dichlorophenyl)sulfanyl-phenoxyphosphoryl]amino]propanoate?
The canonical SMILES for propan-2-yl (2S)-2-[[(3,5-dichlorophenyl)sulfanyl-phenoxyphosphoryl]amino]propanoate is CC(C)OC(=O)[C@H](C)NP(=O)(Oc1ccccc1)Sc1cc(Cl)cc(Cl)c1.
What is the InChIKey of propan-2-yl (2S)-2-[[(3,5-dichlorophenyl)sulfanyl-phenoxyphosphoryl]amino]propanoate?
The InChIKey is BUMHWOHHIZBEDC-ABGKOZRJSA-N. The full InChI is InChI=1S/C18H20Cl2NO4PS/c1-12(2)24-18(22)13(3)21-26(23,25-16-7-5-4-6-8-16)27-17-10-14(19)9-15(20)11-17/h4-13H,1-3H3,(H,21,23)/t13-,26?/m0/s1.
What are the key properties of propan-2-yl (2S)-2-[[(3,5-dichlorophenyl)sulfanyl-phenoxyphosphoryl]amino]propanoate?
propan-2-yl (2S)-2-[[(3,5-dichlorophenyl)sulfanyl-phenoxyphosphoryl]amino]propanoate has a molecular weight of 448.31 g/mol, XLogP of 6.20, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-2-[[(3,5-dichlorophenyl)sulfanyl-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 118973866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).