tert-butyl 2-[(1-diethoxyphosphoryl-1-phenylethyl)amino]-3-phenylpropanoate

C25H36NO5P — CID 135002890

IUPACtert-butyl 2-[(1-diethoxyphosphoryl-1-phenylethyl)amino]-3-phenylpropanoate
SMILESCCOP(=O)(OCC)C(C)(NC(Cc1ccccc1)C(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C25H36NO5P/c1-7-29-32(28,30-8-2)25(6,21-17-13-10-14-18-21)26-22(23(27)31-24(3,4)5)19-20-15-11-9-12-16-20/h9-18,22,26H,7-8,19H2,1-6H3
InChIKeyQJVVTAVWFBVUQF-UHFFFAOYSA-N
MW461.54 g/mol
LogP5.67
Rot. Bonds11

About tert-butyl 2-[(1-diethoxyphosphoryl-1-phenylethyl)amino]-3-phenylpropanoate

tert-butyl 2-[(1-diethoxyphosphoryl-1-phenylethyl)amino]-3-phenylpropanoate (PubChem CID 135002890) has the molecular formula C25H36NO5P and a molecular weight of 461.54 g/mol. Its IUPAC name is tert-butyl 2-[(1-diethoxyphosphoryl-1-phenylethyl)amino]-3-phenylpropanoate.

Molecular Properties

Compound Nametert-butyl 2-[(1-diethoxyphosphoryl-1-phenylethyl)amino]-3-phenylpropanoate
PubChem CID135002890
Molecular FormulaC25H36NO5P
Molecular Weight461.54 g/mol
Exact Mass461.23
IUPAC Nametert-butyl 2-[(1-diethoxyphosphoryl-1-phenylethyl)amino]-3-phenylpropanoate
SMILESCCOP(=O)(OCC)C(C)(NC(Cc1ccccc1)C(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C25H36NO5P/c1-7-29-32(28,30-8-2)25(6,21-17-13-10-14-18-21)26-22(23(27)31-24(3,4)5)19-20-15-11-9-12-16-20/h9-18,22,26H,7-8,19H2,1-6H3
InChIKeyQJVVTAVWFBVUQF-UHFFFAOYSA-N
XLogP5.67
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.54
LogP ≤ 55.67
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

cyanomethyl (2S)-3-phenyl-2-[[(E)-3-phenylprop-2-enyl]amino]propanoate
CID 90672837
[2-dimethoxyphosphoryl-2-[[(1S)-1-phenylethyl]amino]propyl] acetate
CID 155516755
(S)-2-Benzylamino-3-phenyl-propionic acid tert-butyl ester
CID 10710179
Ethyl 3-phenyl-2-((prop-2-en-1-yl)amino)propanoate
CID 55063338
(S)-2-(2-Fluoro-benzylamino)-3-phenyl-propionic acid tert-butyl ester
CID 44284064
(S)-2-(4-Fluoro-benzylamino)-3-phenyl-propionic acid tert-butyl ester
CID 44284066
(S)-2-(3-Fluoro-benzylamino)-3-phenyl-propionic acid tert-butyl ester
CID 44284375
tert-butyl N-[(2S)-1-[[(E)-3-diethoxyphosphoryl-1-phenylprop-2-enyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 54765286
[(4E,8E)-1-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-5,9,13-trimethyl-1-oxotetradeca-4,8,12-trien-2-yl]phosphonic acid
CID 44459915
N-Benzyl-1-(cyclohexyloxy)-N,N-dimethyl-1-oxo-2-dodecanaminium chloride
CID 51059971
Ethyl alpha-allylaminophenylacetate hydrochloride
CID 20833903
(1-diethoxyphosphoryl-2,2,2-trifluoroethyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 134865321

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(1-diethoxyphosphoryl-1-phenylethyl)amino]-3-phenylpropanoate?
The IUPAC name of tert-butyl 2-[(1-diethoxyphosphoryl-1-phenylethyl)amino]-3-phenylpropanoate (CID 135002890) is tert-butyl 2-[(1-diethoxyphosphoryl-1-phenylethyl)amino]-3-phenylpropanoate.
What is the SMILES notation for tert-butyl 2-[(1-diethoxyphosphoryl-1-phenylethyl)amino]-3-phenylpropanoate?
The canonical SMILES for tert-butyl 2-[(1-diethoxyphosphoryl-1-phenylethyl)amino]-3-phenylpropanoate is CCOP(=O)(OCC)C(C)(NC(Cc1ccccc1)C(=O)OC(C)(C)C)c1ccccc1.
What is the InChIKey of tert-butyl 2-[(1-diethoxyphosphoryl-1-phenylethyl)amino]-3-phenylpropanoate?
The InChIKey is QJVVTAVWFBVUQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36NO5P/c1-7-29-32(28,30-8-2)25(6,21-17-13-10-14-18-21)26-22(23(27)31-24(3,4)5)19-20-15-11-9-12-16-20/h9-18,22,26H,7-8,19H2,1-6H3.
What are the key properties of tert-butyl 2-[(1-diethoxyphosphoryl-1-phenylethyl)amino]-3-phenylpropanoate?
tert-butyl 2-[(1-diethoxyphosphoryl-1-phenylethyl)amino]-3-phenylpropanoate has a molecular weight of 461.54 g/mol, XLogP of 5.67, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(1-diethoxyphosphoryl-1-phenylethyl)amino]-3-phenylpropanoate is sourced from PubChem (CID 135002890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).