methyl (2R)-3-diphenylphosphinothioyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C22H28NO4PS — CID 134864742

IUPACmethyl (2R)-3-diphenylphosphinothioyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCOC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)P(=S)(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H28NO4PS/c1-16(19(20(24)26-5)23-21(25)27-22(2,3)4)28(29,17-12-8-6-9-13-17)18-14-10-7-11-15-18/h6-16,19H,1-5H3,(H,23,25)/t16?,19-/m0/s1
InChIKeyCHEDJIAGRQEHDH-CVMIBEPCSA-N
MW433.51 g/mol
LogP3.57
Rot. Bonds6

About methyl (2R)-3-diphenylphosphinothioyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

methyl (2R)-3-diphenylphosphinothioyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 134864742) has the molecular formula C22H28NO4PS and a molecular weight of 433.51 g/mol. Its IUPAC name is methyl (2R)-3-diphenylphosphinothioyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Namemethyl (2R)-3-diphenylphosphinothioyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID134864742
Molecular FormulaC22H28NO4PS
Molecular Weight433.51 g/mol
Exact Mass433.15
IUPAC Namemethyl (2R)-3-diphenylphosphinothioyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCOC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)P(=S)(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H28NO4PS/c1-16(19(20(24)26-5)23-21(25)27-22(2,3)4)28(29,17-12-8-6-9-13-17)18-14-10-7-11-15-18/h6-16,19H,1-5H3,(H,23,25)/t16?,19-/m0/s1
InChIKeyCHEDJIAGRQEHDH-CVMIBEPCSA-N
XLogP3.57
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R)-3-bis(3,5-dimethylphenyl)phosphinothioyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 134918785
N-((2-(Triphenylphosphoranyl)ethoxy)carbonyl)alanine
CID 498174
(2R)-4-[tert-butyl(diphenyl)silyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 10527141
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylselanylpropanoate
CID 11523310
tert-butyl N-[(2S)-1-diphenylphosphanyl-3-methylbutan-2-yl]carbamate
CID 15145877
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-triphenylsilylpropanoate
CID 15391418
2-(1-Carboxyethylcarbamoyloxy)ethyl-triphenylphosphanium chloride
CID 22210411
methyl (2R)-3-diphenylphosphanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 23630943
Methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylselanylbutanoate
CID 72999342
Methyl 3-diphenylphosphanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 74072994
methyl (2S)-3-[methyl(diphenyl)silyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 102121987
methyl (2S)-3-[tert-butyl(diphenyl)silyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 102121989

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3-diphenylphosphinothioyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of methyl (2R)-3-diphenylphosphinothioyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 134864742) is methyl (2R)-3-diphenylphosphinothioyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for methyl (2R)-3-diphenylphosphinothioyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for methyl (2R)-3-diphenylphosphinothioyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is COC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)P(=S)(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl (2R)-3-diphenylphosphinothioyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is CHEDJIAGRQEHDH-CVMIBEPCSA-N. The full InChI is InChI=1S/C22H28NO4PS/c1-16(19(20(24)26-5)23-21(25)27-22(2,3)4)28(29,17-12-8-6-9-13-17)18-14-10-7-11-15-18/h6-16,19H,1-5H3,(H,23,25)/t16?,19-/m0/s1.
What are the key properties of methyl (2R)-3-diphenylphosphinothioyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
methyl (2R)-3-diphenylphosphinothioyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 433.51 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-3-diphenylphosphinothioyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 134864742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).