methyl 2-[6-[chloro-[[1-(2,2-dimethylpropoxy)-1-oxopropan-2-yl]amino]phosphoryl]oxynaphthalen-2-yl]propanoate

C22H29ClNO6P — CID 90965386

IUPACmethyl 2-[6-[chloro-[[1-(2,2-dimethylpropoxy)-1-oxopropan-2-yl]amino]phosphoryl]oxynaphthalen-2-yl]propanoate
SMILESCOC(=O)C(C)c1ccc2cc(OP(=O)(Cl)NC(C)C(=O)OCC(C)(C)C)ccc2c1
InChIInChI=1S/C22H29ClNO6P/c1-14(20(25)28-6)16-7-8-18-12-19(10-9-17(18)11-16)30-31(23,27)24-15(2)21(26)29-13-22(3,4)5/h7-12,14-15H,13H2,1-6H3,(H,24,27)
InChIKeyLHYKSFBPOBENLV-UHFFFAOYSA-N
MW469.90 g/mol
LogP5.41
Rot. Bonds8

About methyl 2-[6-[chloro-[[1-(2,2-dimethylpropoxy)-1-oxopropan-2-yl]amino]phosphoryl]oxynaphthalen-2-yl]propanoate

methyl 2-[6-[chloro-[[1-(2,2-dimethylpropoxy)-1-oxopropan-2-yl]amino]phosphoryl]oxynaphthalen-2-yl]propanoate (PubChem CID 90965386) has the molecular formula C22H29ClNO6P and a molecular weight of 469.90 g/mol. Its IUPAC name is methyl 2-[6-[chloro-[[1-(2,2-dimethylpropoxy)-1-oxopropan-2-yl]amino]phosphoryl]oxynaphthalen-2-yl]propanoate.

Molecular Properties

Compound Namemethyl 2-[6-[chloro-[[1-(2,2-dimethylpropoxy)-1-oxopropan-2-yl]amino]phosphoryl]oxynaphthalen-2-yl]propanoate
PubChem CID90965386
Molecular FormulaC22H29ClNO6P
Molecular Weight469.90 g/mol
Exact Mass469.14
IUPAC Namemethyl 2-[6-[chloro-[[1-(2,2-dimethylpropoxy)-1-oxopropan-2-yl]amino]phosphoryl]oxynaphthalen-2-yl]propanoate
SMILESCOC(=O)C(C)c1ccc2cc(OP(=O)(Cl)NC(C)C(=O)OCC(C)(C)C)ccc2c1
InChIInChI=1S/C22H29ClNO6P/c1-14(20(25)28-6)16-7-8-18-12-19(10-9-17(18)11-16)30-31(23,27)24-15(2)21(26)29-13-22(3,4)5/h7-12,14-15H,13H2,1-6H3,(H,24,27)
InChIKeyLHYKSFBPOBENLV-UHFFFAOYSA-N
XLogP5.41
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.90
LogP ≤ 55.41
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

2-[[chloro-[6-[(2S)-1-methoxy-1-oxopropan-2-yl]naphthalen-2-yl]oxyphosphoryl]amino]-3-methylbutanoic acid
CID 87147748
N-[(2S)-1-(2,2-dimethylpropoxy)-1-oxopropan-2-yl]-naphthalen-2-yloxyphosphonamidic acid
CID 90050405
methyl 2-[6-(2-methoxy-2-oxoethoxy)naphthalen-2-yl]propanoate
CID 59253984
methyl 2-(6-fluoronaphthalen-2-yl)propanoate
CID 70591707
2-methoxyethyl (2R)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 101261822
chloro (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 90693422
methyl 2-(6-methylsulfanylnaphthalen-2-yl)propanoate
CID 21412612
methyl 2-(6-bromonaphthalen-2-yl)propanoate
CID 154165948
methyl (2S)-2-[[chloro-(4-pentylphenoxy)phosphoryl]amino]propanoate
CID 10405425
[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]oxymethylphosphonic acid
CID 10031094
propyl (2R)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 102378352
butyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 54393649

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-[chloro-[[1-(2,2-dimethylpropoxy)-1-oxopropan-2-yl]amino]phosphoryl]oxynaphthalen-2-yl]propanoate?
The IUPAC name of methyl 2-[6-[chloro-[[1-(2,2-dimethylpropoxy)-1-oxopropan-2-yl]amino]phosphoryl]oxynaphthalen-2-yl]propanoate (CID 90965386) is methyl 2-[6-[chloro-[[1-(2,2-dimethylpropoxy)-1-oxopropan-2-yl]amino]phosphoryl]oxynaphthalen-2-yl]propanoate.
What is the SMILES notation for methyl 2-[6-[chloro-[[1-(2,2-dimethylpropoxy)-1-oxopropan-2-yl]amino]phosphoryl]oxynaphthalen-2-yl]propanoate?
The canonical SMILES for methyl 2-[6-[chloro-[[1-(2,2-dimethylpropoxy)-1-oxopropan-2-yl]amino]phosphoryl]oxynaphthalen-2-yl]propanoate is COC(=O)C(C)c1ccc2cc(OP(=O)(Cl)NC(C)C(=O)OCC(C)(C)C)ccc2c1.
What is the InChIKey of methyl 2-[6-[chloro-[[1-(2,2-dimethylpropoxy)-1-oxopropan-2-yl]amino]phosphoryl]oxynaphthalen-2-yl]propanoate?
The InChIKey is LHYKSFBPOBENLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClNO6P/c1-14(20(25)28-6)16-7-8-18-12-19(10-9-17(18)11-16)30-31(23,27)24-15(2)21(26)29-13-22(3,4)5/h7-12,14-15H,13H2,1-6H3,(H,24,27).
What are the key properties of methyl 2-[6-[chloro-[[1-(2,2-dimethylpropoxy)-1-oxopropan-2-yl]amino]phosphoryl]oxynaphthalen-2-yl]propanoate?
methyl 2-[6-[chloro-[[1-(2,2-dimethylpropoxy)-1-oxopropan-2-yl]amino]phosphoryl]oxynaphthalen-2-yl]propanoate has a molecular weight of 469.90 g/mol, XLogP of 5.41, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-[chloro-[[1-(2,2-dimethylpropoxy)-1-oxopropan-2-yl]amino]phosphoryl]oxynaphthalen-2-yl]propanoate is sourced from PubChem (CID 90965386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).