propan-2-yl (2S)-2-[[(4-methylphenyl)sulfanyl-phenoxyphosphoryl]amino]propanoate

C19H24NO4PS — CID 130465437

IUPACpropan-2-yl (2S)-2-[[(4-methylphenyl)sulfanyl-phenoxyphosphoryl]amino]propanoate
SMILESCc1ccc(S[P@](=O)(N[C@@H](C)C(=O)OC(C)C)Oc2ccccc2)cc1
InChIInChI=1S/C19H24NO4PS/c1-14(2)23-19(21)16(4)20-25(22,24-17-8-6-5-7-9-17)26-18-12-10-15(3)11-13-18/h5-14,16H,1-4H3,(H,20,22)/t16-,25-/m0/s1
InChIKeyOXPWXWNEZRORRB-LMKMVOKYSA-N
MW393.45 g/mol
LogP5.20
Rot. Bonds8

About propan-2-yl (2S)-2-[[(4-methylphenyl)sulfanyl-phenoxyphosphoryl]amino]propanoate

propan-2-yl (2S)-2-[[(4-methylphenyl)sulfanyl-phenoxyphosphoryl]amino]propanoate (PubChem CID 130465437) has the molecular formula C19H24NO4PS and a molecular weight of 393.45 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[(4-methylphenyl)sulfanyl-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

Compound Namepropan-2-yl (2S)-2-[[(4-methylphenyl)sulfanyl-phenoxyphosphoryl]amino]propanoate
PubChem CID130465437
Molecular FormulaC19H24NO4PS
Molecular Weight393.45 g/mol
Exact Mass393.12
IUPAC Namepropan-2-yl (2S)-2-[[(4-methylphenyl)sulfanyl-phenoxyphosphoryl]amino]propanoate
SMILESCc1ccc(S[P@](=O)(N[C@@H](C)C(=O)OC(C)C)Oc2ccccc2)cc1
InChIInChI=1S/C19H24NO4PS/c1-14(2)23-19(21)16(4)20-25(22,24-17-8-6-5-7-9-17)26-18-12-10-15(3)11-13-18/h5-14,16H,1-4H3,(H,20,22)/t16-,25-/m0/s1
InChIKeyOXPWXWNEZRORRB-LMKMVOKYSA-N
XLogP5.20
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.45
LogP ≤ 55.20
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

propan-2-yl (2S)-2-[[(3,5-dichlorophenyl)sulfanyl-phenoxyphosphoryl]amino]propanoate
CID 118973866
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-(diphenoxyphosphorylamino)propanoate
CID 90392548
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 (2S)-2-[[iodo-(4-methylphenoxy)phosphoryl]amino]propanoate
CID 163894846
propan-2-yl 2-[[methyl-[4-(4-methylphenyl)phenoxy]phosphoryl]amino]propanoate
CID 123446714
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
2-[[(3,5-dichlorophenyl)sulfanyl-phenoxyphosphoryl]amino]propanoic acid
CID 118962482
propan-2-yl 2-[[phenoxy(propan-2-yloxymethyl)phosphoryl]amino]propanoate
CID 90440549

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[[(4-methylphenyl)sulfanyl-phenoxyphosphoryl]amino]propanoate?
The IUPAC name of propan-2-yl (2S)-2-[[(4-methylphenyl)sulfanyl-phenoxyphosphoryl]amino]propanoate (CID 130465437) is propan-2-yl (2S)-2-[[(4-methylphenyl)sulfanyl-phenoxyphosphoryl]amino]propanoate.
What is the SMILES notation for propan-2-yl (2S)-2-[[(4-methylphenyl)sulfanyl-phenoxyphosphoryl]amino]propanoate?
The canonical SMILES for propan-2-yl (2S)-2-[[(4-methylphenyl)sulfanyl-phenoxyphosphoryl]amino]propanoate is Cc1ccc(S[P@](=O)(N[C@@H](C)C(=O)OC(C)C)Oc2ccccc2)cc1.
What is the InChIKey of propan-2-yl (2S)-2-[[(4-methylphenyl)sulfanyl-phenoxyphosphoryl]amino]propanoate?
The InChIKey is OXPWXWNEZRORRB-LMKMVOKYSA-N. The full InChI is InChI=1S/C19H24NO4PS/c1-14(2)23-19(21)16(4)20-25(22,24-17-8-6-5-7-9-17)26-18-12-10-15(3)11-13-18/h5-14,16H,1-4H3,(H,20,22)/t16-,25-/m0/s1.
What are the key properties of propan-2-yl (2S)-2-[[(4-methylphenyl)sulfanyl-phenoxyphosphoryl]amino]propanoate?
propan-2-yl (2S)-2-[[(4-methylphenyl)sulfanyl-phenoxyphosphoryl]amino]propanoate has a molecular weight of 393.45 g/mol, XLogP of 5.20, 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-[[(4-methylphenyl)sulfanyl-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 130465437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).