2,2-dimethylpropyl (2S)-2-[[chloro-(4-chlorophenoxy)phosphanyl]amino]propanoate

C14H20Cl2NO3P — CID 144803948

IUPAC2,2-dimethylpropyl (2S)-2-[[chloro-(4-chlorophenoxy)phosphanyl]amino]propanoate
SMILESC[C@H](NP(Cl)Oc1ccc(Cl)cc1)C(=O)OCC(C)(C)C
InChIInChI=1S/C14H20Cl2NO3P/c1-10(13(18)19-9-14(2,3)4)17-21(16)20-12-7-5-11(15)6-8-12/h5-8,10,17H,9H2,1-4H3/t10-,21?/m0/s1
InChIKeyZLNFUMAVPMMBRH-LPOBJOOYSA-N
MW352.20 g/mol
LogP4.75
Rot. Bonds6

About 2,2-dimethylpropyl (2S)-2-[[chloro-(4-chlorophenoxy)phosphanyl]amino]propanoate

2,2-dimethylpropyl (2S)-2-[[chloro-(4-chlorophenoxy)phosphanyl]amino]propanoate (PubChem CID 144803948) has the molecular formula C14H20Cl2NO3P and a molecular weight of 352.20 g/mol. Its IUPAC name is 2,2-dimethylpropyl (2S)-2-[[chloro-(4-chlorophenoxy)phosphanyl]amino]propanoate.

Molecular Properties

Compound Name2,2-dimethylpropyl (2S)-2-[[chloro-(4-chlorophenoxy)phosphanyl]amino]propanoate
PubChem CID144803948
Molecular FormulaC14H20Cl2NO3P
Molecular Weight352.20 g/mol
Exact Mass351.06
IUPAC Name2,2-dimethylpropyl (2S)-2-[[chloro-(4-chlorophenoxy)phosphanyl]amino]propanoate
SMILESC[C@H](NP(Cl)Oc1ccc(Cl)cc1)C(=O)OCC(C)(C)C
InChIInChI=1S/C14H20Cl2NO3P/c1-10(13(18)19-9-14(2,3)4)17-21(16)20-12-7-5-11(15)6-8-12/h5-8,10,17H,9H2,1-4H3/t10-,21?/m0/s1
InChIKeyZLNFUMAVPMMBRH-LPOBJOOYSA-N
XLogP4.75
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.20
LogP ≤ 54.75
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 2-[[chloro-(4-chlorophenoxy)phosphanyl]amino]propanoate
CID 144828748
2,2-dimethylpropyl 2-[[chloro-(4-chlorophenoxy)phosphanyl]amino]acetate
CID 130254517
methyl 2-[[chloro(phenoxy)phosphanyl]amino]propanoate
CID 123530665
2-methylpropyl (2S)-2-(4-chloroanilino)propanoate
CID 54074575
1-chloro-4-propan-2-ylbenzene;2,2-dimethylpropyl N-propan-2-ylcarbamate;methane;yttrium
CID 160801795
1-O-(4-chlorophenyl) 3-O-(2-methylpropyl) 2,2-dimethylpropanedioate
CID 91693044
methyl 3-(4-chlorophenoxy)-2-methylpropanoate
CID 43537622
[3-[2-(4-chlorophenoxy)-2-methylpropanoyl]oxy-2-hydroxypropyl] 2-(4-chlorophenoxy)-2-methylpropanoate
CID 22768000
butan-2-yl 2-[[(4-chlorophenoxy)-[(2,3,4,5,6-pentafluorophenyl)methyl]phosphanyl]amino]propanoate
CID 134290037
dimethyl 2-[(4-chlorophenoxy)methyl]-2-methylpropanedioate
CID 66921686
methane;2-methylpropyl 2-[[chloro(naphthalen-1-yloxy)phosphanyl]amino]propanoate
CID 144654245
N-[(2S)-1-(2,2-dimethylpropoxy)-1-oxopropan-2-yl]-naphthalen-2-yloxyphosphonamidic acid
CID 90050405

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl (2S)-2-[[chloro-(4-chlorophenoxy)phosphanyl]amino]propanoate?
The IUPAC name of 2,2-dimethylpropyl (2S)-2-[[chloro-(4-chlorophenoxy)phosphanyl]amino]propanoate (CID 144803948) is 2,2-dimethylpropyl (2S)-2-[[chloro-(4-chlorophenoxy)phosphanyl]amino]propanoate.
What is the SMILES notation for 2,2-dimethylpropyl (2S)-2-[[chloro-(4-chlorophenoxy)phosphanyl]amino]propanoate?
The canonical SMILES for 2,2-dimethylpropyl (2S)-2-[[chloro-(4-chlorophenoxy)phosphanyl]amino]propanoate is C[C@H](NP(Cl)Oc1ccc(Cl)cc1)C(=O)OCC(C)(C)C.
What is the InChIKey of 2,2-dimethylpropyl (2S)-2-[[chloro-(4-chlorophenoxy)phosphanyl]amino]propanoate?
The InChIKey is ZLNFUMAVPMMBRH-LPOBJOOYSA-N. The full InChI is InChI=1S/C14H20Cl2NO3P/c1-10(13(18)19-9-14(2,3)4)17-21(16)20-12-7-5-11(15)6-8-12/h5-8,10,17H,9H2,1-4H3/t10-,21?/m0/s1.
What are the key properties of 2,2-dimethylpropyl (2S)-2-[[chloro-(4-chlorophenoxy)phosphanyl]amino]propanoate?
2,2-dimethylpropyl (2S)-2-[[chloro-(4-chlorophenoxy)phosphanyl]amino]propanoate has a molecular weight of 352.20 g/mol, XLogP of 4.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl (2S)-2-[[chloro-(4-chlorophenoxy)phosphanyl]amino]propanoate is sourced from PubChem (CID 144803948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).