3-chloropropyl 2-[[(2-methyl-3-oxobutoxy)-naphthalen-1-yloxyphosphoryl]amino]propanoate

C21H27ClNO6P — CID 123688107

IUPAC3-chloropropyl 2-[[(2-methyl-3-oxobutoxy)-naphthalen-1-yloxyphosphoryl]amino]propanoate
SMILESCC(=O)C(C)COP(=O)(NC(C)C(=O)OCCCCl)Oc1cccc2ccccc12
InChIInChI=1S/C21H27ClNO6P/c1-15(17(3)24)14-28-30(26,23-16(2)21(25)27-13-7-12-22)29-20-11-6-9-18-8-4-5-10-19(18)20/h4-6,8-11,15-16H,7,12-14H2,1-3H3,(H,23,26)
InChIKeyUPORHJCCCZGDIR-UHFFFAOYSA-N
MW455.88 g/mol
LogP4.72
Rot. Bonds12

About 3-chloropropyl 2-[[(2-methyl-3-oxobutoxy)-naphthalen-1-yloxyphosphoryl]amino]propanoate

3-chloropropyl 2-[[(2-methyl-3-oxobutoxy)-naphthalen-1-yloxyphosphoryl]amino]propanoate (PubChem CID 123688107) has the molecular formula C21H27ClNO6P and a molecular weight of 455.88 g/mol. Its IUPAC name is 3-chloropropyl 2-[[(2-methyl-3-oxobutoxy)-naphthalen-1-yloxyphosphoryl]amino]propanoate.

Molecular Properties

Compound Name3-chloropropyl 2-[[(2-methyl-3-oxobutoxy)-naphthalen-1-yloxyphosphoryl]amino]propanoate
PubChem CID123688107
Molecular FormulaC21H27ClNO6P
Molecular Weight455.88 g/mol
Exact Mass455.13
IUPAC Name3-chloropropyl 2-[[(2-methyl-3-oxobutoxy)-naphthalen-1-yloxyphosphoryl]amino]propanoate
SMILESCC(=O)C(C)COP(=O)(NC(C)C(=O)OCCCCl)Oc1cccc2ccccc12
InChIInChI=1S/C21H27ClNO6P/c1-15(17(3)24)14-28-30(26,23-16(2)21(25)27-13-7-12-22)29-20-11-6-9-18-8-4-5-10-19(18)20/h4-6,8-11,15-16H,7,12-14H2,1-3H3,(H,23,26)
InChIKeyUPORHJCCCZGDIR-UHFFFAOYSA-N
XLogP4.72
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.88
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

butyl (2S)-2-[[chloro(naphthalen-1-yloxy)phosphoryl]amino]propanoate
CID 59483399
benzyl (2S)-2-[[naphthalen-1-yloxy(phenoxy)phosphoryl]amino]propanoate
CID 146653962
(3S)-3-[[chloro(naphthalen-1-yloxy)phosphoryl]amino]butan-2-one
CID 58369210
butyl (2S)-2-[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
CID 136954731
cyclopentyl (2S)-2-[[1,3-dioxolan-2-ylmethoxy(naphthalen-1-yloxy)phosphoryl]amino]propanoate
CID 130437776
2,2-dimethylpropyl (2R)-2-[[methyl(naphthalen-1-yloxy)phosphoryl]amino]propanoate
CID 122532077
(2S)-2-[[naphthalen-1-yloxy-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoic acid
CID 138491690
benzyl (2S)-2-[[[4-chloro-2-(trifluoromethyl)phenoxy]-naphthalen-1-yloxyphosphoryl]amino]propanoate
CID 146655073
benzyl (2S)-2-[[[2-chloro-6-(trifluoromethyl)phenoxy]-naphthalen-1-yloxyphosphoryl]amino]propanoate
CID 146655074
butyl (2S)-2-[[[(2R,3R,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
CID 59483406
2-methyl-5-naphthalen-1-yloxypentanamide
CID 142457720
3-[[ethoxy(phenoxy)phosphoryl]amino]butan-2-one
CID 123983388

Frequently Asked Questions

What is the IUPAC name of 3-chloropropyl 2-[[(2-methyl-3-oxobutoxy)-naphthalen-1-yloxyphosphoryl]amino]propanoate?
The IUPAC name of 3-chloropropyl 2-[[(2-methyl-3-oxobutoxy)-naphthalen-1-yloxyphosphoryl]amino]propanoate (CID 123688107) is 3-chloropropyl 2-[[(2-methyl-3-oxobutoxy)-naphthalen-1-yloxyphosphoryl]amino]propanoate.
What is the SMILES notation for 3-chloropropyl 2-[[(2-methyl-3-oxobutoxy)-naphthalen-1-yloxyphosphoryl]amino]propanoate?
The canonical SMILES for 3-chloropropyl 2-[[(2-methyl-3-oxobutoxy)-naphthalen-1-yloxyphosphoryl]amino]propanoate is CC(=O)C(C)COP(=O)(NC(C)C(=O)OCCCCl)Oc1cccc2ccccc12.
What is the InChIKey of 3-chloropropyl 2-[[(2-methyl-3-oxobutoxy)-naphthalen-1-yloxyphosphoryl]amino]propanoate?
The InChIKey is UPORHJCCCZGDIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClNO6P/c1-15(17(3)24)14-28-30(26,23-16(2)21(25)27-13-7-12-22)29-20-11-6-9-18-8-4-5-10-19(18)20/h4-6,8-11,15-16H,7,12-14H2,1-3H3,(H,23,26).
What are the key properties of 3-chloropropyl 2-[[(2-methyl-3-oxobutoxy)-naphthalen-1-yloxyphosphoryl]amino]propanoate?
3-chloropropyl 2-[[(2-methyl-3-oxobutoxy)-naphthalen-1-yloxyphosphoryl]amino]propanoate has a molecular weight of 455.88 g/mol, XLogP of 4.72, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloropropyl 2-[[(2-methyl-3-oxobutoxy)-naphthalen-1-yloxyphosphoryl]amino]propanoate is sourced from PubChem (CID 123688107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).