propan-2-yl 2-[[tert-butyl(phenoxy)phosphoryl]amino]-2-methylpropanoate

C17H28NO4P — CID 126647585

IUPACpropan-2-yl 2-[[tert-butyl(phenoxy)phosphoryl]amino]-2-methylpropanoate
SMILESCC(C)OC(=O)C(C)(C)N[P@](=O)(Oc1ccccc1)C(C)(C)C
InChIInChI=1S/C17H28NO4P/c1-13(2)21-15(19)17(6,7)18-23(20,16(3,4)5)22-14-11-9-8-10-12-14/h8-13H,1-7H3,(H,18,20)/t23-/m1/s1
InChIKeyFNBKCAWCXYPPRC-HSZRJFAPSA-N
MW341.39 g/mol
LogP4.38
Rot. Bonds6

About propan-2-yl 2-[[tert-butyl(phenoxy)phosphoryl]amino]-2-methylpropanoate

propan-2-yl 2-[[tert-butyl(phenoxy)phosphoryl]amino]-2-methylpropanoate (PubChem CID 126647585) has the molecular formula C17H28NO4P and a molecular weight of 341.39 g/mol. Its IUPAC name is propan-2-yl 2-[[tert-butyl(phenoxy)phosphoryl]amino]-2-methylpropanoate.

Molecular Properties

Compound Namepropan-2-yl 2-[[tert-butyl(phenoxy)phosphoryl]amino]-2-methylpropanoate
PubChem CID126647585
Molecular FormulaC17H28NO4P
Molecular Weight341.39 g/mol
Exact Mass341.18
IUPAC Namepropan-2-yl 2-[[tert-butyl(phenoxy)phosphoryl]amino]-2-methylpropanoate
SMILESCC(C)OC(=O)C(C)(C)N[P@](=O)(Oc1ccccc1)C(C)(C)C
InChIInChI=1S/C17H28NO4P/c1-13(2)21-15(19)17(6,7)18-23(20,16(3,4)5)22-14-11-9-8-10-12-14/h8-13H,1-7H3,(H,18,20)/t23-/m1/s1
InChIKeyFNBKCAWCXYPPRC-HSZRJFAPSA-N
XLogP4.38
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 54.38
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

(2S)-N-[tert-butyl(phenoxy)phosphoryl]-3-propan-2-yloxybut-3-en-2-amine
CID 135258081
ethyl (2R)-2-[[tert-butyl(phenoxy)phosphoryl]amino]propanoate
CID 122527443
ethyl 2-methyl-2-[[phenoxy(propan-2-yl)phosphoryl]amino]propanoate
CID 121310000
propan-2-yl (2S)-2-(diphenoxyphosphorylamino)propanoate
CID 90392548
propan-2-yl 2-methyl-2-[[(5-nitroquinolin-8-yl)oxymethoxy-phenoxyphosphoryl]amino]propanoate
CID 163977419
propan-2-yl (2S)-2-[[tert-butyl-(3-methylphenoxy)phosphoryl]amino]propanoate
CID 126647671
propan-2-yl (2S)-2-[[tert-butyl-(3-methoxyphenoxy)phosphoryl]amino]propanoate
CID 126647572
propan-2-yl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]-2-phosphanylacetate
CID 146559026
propan-2-yl (2S)-2-[[methyl(phenoxy)phosphoryl]amino]propanoate
CID 58463507
benzyl 2-methyl-2-[[methyl(phenoxy)phosphoryl]amino]propanoate
CID 143327358
N-(2-oxo-2-propan-2-yloxyethyl)-phenoxyphosphonamidic acid
CID 147905510
propan-2-yl 2-[[phenoxy(propan-2-yl)phosphoryl]amino]propanoate
CID 72578666

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[tert-butyl(phenoxy)phosphoryl]amino]-2-methylpropanoate?
The IUPAC name of propan-2-yl 2-[[tert-butyl(phenoxy)phosphoryl]amino]-2-methylpropanoate (CID 126647585) is propan-2-yl 2-[[tert-butyl(phenoxy)phosphoryl]amino]-2-methylpropanoate.
What is the SMILES notation for propan-2-yl 2-[[tert-butyl(phenoxy)phosphoryl]amino]-2-methylpropanoate?
The canonical SMILES for propan-2-yl 2-[[tert-butyl(phenoxy)phosphoryl]amino]-2-methylpropanoate is CC(C)OC(=O)C(C)(C)N[P@](=O)(Oc1ccccc1)C(C)(C)C.
What is the InChIKey of propan-2-yl 2-[[tert-butyl(phenoxy)phosphoryl]amino]-2-methylpropanoate?
The InChIKey is FNBKCAWCXYPPRC-HSZRJFAPSA-N. The full InChI is InChI=1S/C17H28NO4P/c1-13(2)21-15(19)17(6,7)18-23(20,16(3,4)5)22-14-11-9-8-10-12-14/h8-13H,1-7H3,(H,18,20)/t23-/m1/s1.
What are the key properties of propan-2-yl 2-[[tert-butyl(phenoxy)phosphoryl]amino]-2-methylpropanoate?
propan-2-yl 2-[[tert-butyl(phenoxy)phosphoryl]amino]-2-methylpropanoate has a molecular weight of 341.39 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[[tert-butyl(phenoxy)phosphoryl]amino]-2-methylpropanoate is sourced from PubChem (CID 126647585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).