2,2-dimethylpropyl (2S)-2-[[tert-butyl(naphthalen-1-yloxy)phosphinothioyl]amino]propanoate

C22H32NO3PS — CID 122527458

IUPAC2,2-dimethylpropyl (2S)-2-[[tert-butyl(naphthalen-1-yloxy)phosphinothioyl]amino]propanoate
SMILESC[C@H](NP(=S)(Oc1cccc2ccccc12)C(C)(C)C)C(=O)OCC(C)(C)C
InChIInChI=1S/C22H32NO3PS/c1-16(20(24)25-15-21(2,3)4)23-27(28,22(5,6)7)26-19-14-10-12-17-11-8-9-13-18(17)19/h8-14,16H,15H2,1-7H3,(H,23,28)/t16-,27?/m0/s1
InChIKeyQXQIWQVUKCNKGZ-CJKOFORZSA-N
MW421.54 g/mol
LogP5.89
Rot. Bonds6

About 2,2-dimethylpropyl (2S)-2-[[tert-butyl(naphthalen-1-yloxy)phosphinothioyl]amino]propanoate

2,2-dimethylpropyl (2S)-2-[[tert-butyl(naphthalen-1-yloxy)phosphinothioyl]amino]propanoate (PubChem CID 122527458) has the molecular formula C22H32NO3PS and a molecular weight of 421.54 g/mol. Its IUPAC name is 2,2-dimethylpropyl (2S)-2-[[tert-butyl(naphthalen-1-yloxy)phosphinothioyl]amino]propanoate.

Molecular Properties

Compound Name2,2-dimethylpropyl (2S)-2-[[tert-butyl(naphthalen-1-yloxy)phosphinothioyl]amino]propanoate
PubChem CID122527458
Molecular FormulaC22H32NO3PS
Molecular Weight421.54 g/mol
Exact Mass421.18
IUPAC Name2,2-dimethylpropyl (2S)-2-[[tert-butyl(naphthalen-1-yloxy)phosphinothioyl]amino]propanoate
SMILESC[C@H](NP(=S)(Oc1cccc2ccccc12)C(C)(C)C)C(=O)OCC(C)(C)C
InChIInChI=1S/C22H32NO3PS/c1-16(20(24)25-15-21(2,3)4)23-27(28,22(5,6)7)26-19-14-10-12-17-11-8-9-13-18(17)19/h8-14,16H,15H2,1-7H3,(H,23,28)/t16-,27?/m0/s1
InChIKeyQXQIWQVUKCNKGZ-CJKOFORZSA-N
XLogP5.89
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.54
LogP ≤ 55.89
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

2,2-dimethylpropyl (2R)-2-[[methyl(naphthalen-1-yloxy)phosphoryl]amino]propanoate
CID 122532077
O-benzyl (2R)-3-[tert-butyl(naphthalen-1-yloxy)phosphoryl]-2-methylpropanethioate;2,2-dimethylpropyl (2S)-2-[[tert-butyl(naphthalen-1-yloxy)phosphinothioyl]amino]propanoate;ethyl (2S)-2-[[phenoxy(propan-2-yl)phosphinothioyl]amino]propanoate;propan-2-yl (2S)-2-[[tert-butyl(phenoxy)phosphinothioyl]amino]propanoate;propan-2-yl (2R)-2-[[phenoxy(propan-2-yl)phosphinothioyl]amino]propanoate;propan-2-yl (2R)-2-[[phenoxy(propan-2-yl)phosphinothioyl]amino]propanoate;propan-2-yl (2R)-2-[[phenoxy(propan-2-yl)phosphinothioyl]amino]propanoate;propan-2-yl (2S)-2-[[phenoxy(propan-2-yl)phosphinothioyl]amino]propanoate;propan-2-yl (2S)-2-[[phenoxy(propan-2-yl)phosphinothioyl]amino]propanoate
CID 159514587
2,2-dimethylpropyl (2S)-2-[[tert-butyl(naphthalen-1-yloxy)phosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[tert-butyl(phenoxy)phosphoryl]amino]propanoate;propan-2-yl (2R)-2-[[phenoxy(propan-2-yl)phosphoryl]amino]propanoate;propan-2-yl (2R)-2-[[phenoxy(propan-2-yl)phosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[phenoxy(propan-2-yl)phosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[phenoxy(propan-2-yl)phosphoryl]amino]propanoate
CID 160852821
butyl (2S)-2-[[chloro(naphthalen-1-yloxy)phosphoryl]amino]propanoate
CID 59483399
N-[(2S)-1-(2,2-dimethylpropoxy)-1-oxopropan-2-yl]-naphthalen-2-yloxyphosphonamidic acid
CID 90050405
(3S)-3-[[chloro(naphthalen-1-yloxy)phosphoryl]amino]butan-2-one
CID 58369210
[chloro(naphthalen-1-yloxy)phosphoryl] (2S)-2-[(2-methylpropan-2-yl)oxyamino]propanoate
CID 87292222
benzyl (2S)-2-[[naphthalen-1-yloxy(phenoxy)phosphoryl]amino]propanoate
CID 146653962
2,2-dimethylpropyl (2S)-2-[[[(2R,3R,5R)-5-(3-acetylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
CID 157083623
naphthalen-1-yl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 91282149
2,2-dimethylpropyl (2S)-2-[[[(1S,3R,4R,5S)-3-[2-amino-6-(methylamino)purin-9-yl]-1,4-difluoro-5-hydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-naphthalen-1-yloxyphosphinothioyl]amino]propanoate
CID 138647551
2,2-dimethylpropyl (2S)-2-[[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-4-methyl-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-naphthalen-1-yloxyphosphinothioyl]amino]propanoate;2,2-dimethylpropyl (2R)-2-[[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-4-methyl-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-naphthalen-1-yloxyphosphinothioyl]amino]propanoate
CID 158278024

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl (2S)-2-[[tert-butyl(naphthalen-1-yloxy)phosphinothioyl]amino]propanoate?
The IUPAC name of 2,2-dimethylpropyl (2S)-2-[[tert-butyl(naphthalen-1-yloxy)phosphinothioyl]amino]propanoate (CID 122527458) is 2,2-dimethylpropyl (2S)-2-[[tert-butyl(naphthalen-1-yloxy)phosphinothioyl]amino]propanoate.
What is the SMILES notation for 2,2-dimethylpropyl (2S)-2-[[tert-butyl(naphthalen-1-yloxy)phosphinothioyl]amino]propanoate?
The canonical SMILES for 2,2-dimethylpropyl (2S)-2-[[tert-butyl(naphthalen-1-yloxy)phosphinothioyl]amino]propanoate is C[C@H](NP(=S)(Oc1cccc2ccccc12)C(C)(C)C)C(=O)OCC(C)(C)C.
What is the InChIKey of 2,2-dimethylpropyl (2S)-2-[[tert-butyl(naphthalen-1-yloxy)phosphinothioyl]amino]propanoate?
The InChIKey is QXQIWQVUKCNKGZ-CJKOFORZSA-N. The full InChI is InChI=1S/C22H32NO3PS/c1-16(20(24)25-15-21(2,3)4)23-27(28,22(5,6)7)26-19-14-10-12-17-11-8-9-13-18(17)19/h8-14,16H,15H2,1-7H3,(H,23,28)/t16-,27?/m0/s1.
What are the key properties of 2,2-dimethylpropyl (2S)-2-[[tert-butyl(naphthalen-1-yloxy)phosphinothioyl]amino]propanoate?
2,2-dimethylpropyl (2S)-2-[[tert-butyl(naphthalen-1-yloxy)phosphinothioyl]amino]propanoate has a molecular weight of 421.54 g/mol, XLogP of 5.89, 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-[[tert-butyl(naphthalen-1-yloxy)phosphinothioyl]amino]propanoate is sourced from PubChem (CID 122527458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).