propan-2-yl (2S)-2-[[iodo-(4-methylphenoxy)phosphoryl]amino]propanoate

C13H19INO4P — CID 163894846

IUPACpropan-2-yl (2S)-2-[[iodo-(4-methylphenoxy)phosphoryl]amino]propanoate
SMILESCc1ccc(OP(=O)(I)N[C@@H](C)C(=O)OC(C)C)cc1
InChIInChI=1S/C13H19INO4P/c1-9(2)18-13(16)11(4)15-20(14,17)19-12-7-5-10(3)6-8-12/h5-9,11H,1-4H3,(H,15,17)/t11-,20?/m0/s1
InChIKeyQESBOXRFUBWAPM-ZOZMEPSFSA-N
MW411.18 g/mol
LogP3.85
Rot. Bonds6

About propan-2-yl (2S)-2-[[iodo-(4-methylphenoxy)phosphoryl]amino]propanoate

propan-2-yl (2S)-2-[[iodo-(4-methylphenoxy)phosphoryl]amino]propanoate (PubChem CID 163894846) has the molecular formula C13H19INO4P and a molecular weight of 411.18 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[iodo-(4-methylphenoxy)phosphoryl]amino]propanoate.

Molecular Properties

Compound Namepropan-2-yl (2S)-2-[[iodo-(4-methylphenoxy)phosphoryl]amino]propanoate
PubChem CID163894846
Molecular FormulaC13H19INO4P
Molecular Weight411.18 g/mol
Exact Mass411.01
IUPAC Namepropan-2-yl (2S)-2-[[iodo-(4-methylphenoxy)phosphoryl]amino]propanoate
SMILESCc1ccc(OP(=O)(I)N[C@@H](C)C(=O)OC(C)C)cc1
InChIInChI=1S/C13H19INO4P/c1-9(2)18-13(16)11(4)15-20(14,17)19-12-7-5-10(3)6-8-12/h5-9,11H,1-4H3,(H,15,17)/t11-,20?/m0/s1
InChIKeyQESBOXRFUBWAPM-ZOZMEPSFSA-N
XLogP3.85
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.18
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl 2-[[methyl-[4-(4-methylphenyl)phenoxy]phosphoryl]amino]propanoate
CID 123446714
propan-2-yl (2S)-2-[[(4-methylphenyl)sulfanyl-phenoxyphosphoryl]amino]propanoate
CID 130465437
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 (2S)-2-[[methyl(phenoxy)phosphoryl]amino]propanoate
CID 58463507
propan-2-yl 2-[[phenoxy(propan-2-yl)phosphoryl]amino]propanoate
CID 72578666
benzyl (2S)-2-[[iodo(phenoxy)phosphoryl]amino]propanoate
CID 145274356
propan-2-yl (2S)-2-[[methoxy(phenoxy)phosphoryl]amino]propanoate
CID 90055745
propan-2-yl (2S)-2-[[tert-butyl-(3-methylphenoxy)phosphoryl]amino]propanoate
CID 126647671
propan-2-yl 2-[[ethyl(phenoxy)phosphoryl]amino]propanoate
CID 123570379
1-chloro-4-dichlorophosphoryloxybenzene;methane;phosphoryl trichloride;propan-2-yl (2S)-2-[[chloro-(4-chlorophenoxy)phosphoryl]amino]propanoate
CID 161104099
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-[[iodo-(4-methylphenoxy)phosphoryl]amino]propanoate?
The IUPAC name of propan-2-yl (2S)-2-[[iodo-(4-methylphenoxy)phosphoryl]amino]propanoate (CID 163894846) is propan-2-yl (2S)-2-[[iodo-(4-methylphenoxy)phosphoryl]amino]propanoate.
What is the SMILES notation for propan-2-yl (2S)-2-[[iodo-(4-methylphenoxy)phosphoryl]amino]propanoate?
The canonical SMILES for propan-2-yl (2S)-2-[[iodo-(4-methylphenoxy)phosphoryl]amino]propanoate is Cc1ccc(OP(=O)(I)N[C@@H](C)C(=O)OC(C)C)cc1.
What is the InChIKey of propan-2-yl (2S)-2-[[iodo-(4-methylphenoxy)phosphoryl]amino]propanoate?
The InChIKey is QESBOXRFUBWAPM-ZOZMEPSFSA-N. The full InChI is InChI=1S/C13H19INO4P/c1-9(2)18-13(16)11(4)15-20(14,17)19-12-7-5-10(3)6-8-12/h5-9,11H,1-4H3,(H,15,17)/t11-,20?/m0/s1.
What are the key properties of propan-2-yl (2S)-2-[[iodo-(4-methylphenoxy)phosphoryl]amino]propanoate?
propan-2-yl (2S)-2-[[iodo-(4-methylphenoxy)phosphoryl]amino]propanoate has a molecular weight of 411.18 g/mol, XLogP of 3.85, 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-[[iodo-(4-methylphenoxy)phosphoryl]amino]propanoate is sourced from PubChem (CID 163894846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).