propan-2-yl (2S)-2-[[[2,6-di(propan-2-yl)phenoxy]-ethoxyphosphoryl]amino]propanoate

C20H34NO5P — CID 163214457

IUPACpropan-2-yl (2S)-2-[[[2,6-di(propan-2-yl)phenoxy]-ethoxyphosphoryl]amino]propanoate
SMILESCCOP(=O)(N[C@@H](C)C(=O)OC(C)C)Oc1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C20H34NO5P/c1-9-24-27(23,21-16(8)20(22)25-15(6)7)26-19-17(13(2)3)11-10-12-18(19)14(4)5/h10-16H,9H2,1-8H3,(H,21,23)/t16-,27?/m0/s1
InChIKeyYYPOQBXCPTWFIH-CJKOFORZSA-N
MW399.47 g/mol
LogP5.39
Rot. Bonds10

About propan-2-yl (2S)-2-[[[2,6-di(propan-2-yl)phenoxy]-ethoxyphosphoryl]amino]propanoate

propan-2-yl (2S)-2-[[[2,6-di(propan-2-yl)phenoxy]-ethoxyphosphoryl]amino]propanoate (PubChem CID 163214457) has the molecular formula C20H34NO5P and a molecular weight of 399.47 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[2,6-di(propan-2-yl)phenoxy]-ethoxyphosphoryl]amino]propanoate.

Molecular Properties

Compound Namepropan-2-yl (2S)-2-[[[2,6-di(propan-2-yl)phenoxy]-ethoxyphosphoryl]amino]propanoate
PubChem CID163214457
Molecular FormulaC20H34NO5P
Molecular Weight399.47 g/mol
Exact Mass399.22
IUPAC Namepropan-2-yl (2S)-2-[[[2,6-di(propan-2-yl)phenoxy]-ethoxyphosphoryl]amino]propanoate
SMILESCCOP(=O)(N[C@@H](C)C(=O)OC(C)C)Oc1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C20H34NO5P/c1-9-24-27(23,21-16(8)20(22)25-15(6)7)26-19-17(13(2)3)11-10-12-18(19)14(4)5/h10-16H,9H2,1-8H3,(H,21,23)/t16-,27?/m0/s1
InChIKeyYYPOQBXCPTWFIH-CJKOFORZSA-N
XLogP5.39
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.47
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[[[2,6-di(propan-2-yl)phenoxy]-ethoxyphosphoryl]amino]propanoate?
The IUPAC name of propan-2-yl (2S)-2-[[[2,6-di(propan-2-yl)phenoxy]-ethoxyphosphoryl]amino]propanoate (CID 163214457) is propan-2-yl (2S)-2-[[[2,6-di(propan-2-yl)phenoxy]-ethoxyphosphoryl]amino]propanoate.
What is the SMILES notation for propan-2-yl (2S)-2-[[[2,6-di(propan-2-yl)phenoxy]-ethoxyphosphoryl]amino]propanoate?
The canonical SMILES for propan-2-yl (2S)-2-[[[2,6-di(propan-2-yl)phenoxy]-ethoxyphosphoryl]amino]propanoate is CCOP(=O)(N[C@@H](C)C(=O)OC(C)C)Oc1c(C(C)C)cccc1C(C)C.
What is the InChIKey of propan-2-yl (2S)-2-[[[2,6-di(propan-2-yl)phenoxy]-ethoxyphosphoryl]amino]propanoate?
The InChIKey is YYPOQBXCPTWFIH-CJKOFORZSA-N. The full InChI is InChI=1S/C20H34NO5P/c1-9-24-27(23,21-16(8)20(22)25-15(6)7)26-19-17(13(2)3)11-10-12-18(19)14(4)5/h10-16H,9H2,1-8H3,(H,21,23)/t16-,27?/m0/s1.
What are the key properties of propan-2-yl (2S)-2-[[[2,6-di(propan-2-yl)phenoxy]-ethoxyphosphoryl]amino]propanoate?
propan-2-yl (2S)-2-[[[2,6-di(propan-2-yl)phenoxy]-ethoxyphosphoryl]amino]propanoate has a molecular weight of 399.47 g/mol, XLogP of 5.39, 10 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-[[[2,6-di(propan-2-yl)phenoxy]-ethoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 163214457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).