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

C21H26NO4PS — CID 102510579

IUPACmethyl (2R)-3-diphenylphosphinothioyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)[C@H](CP(=S)(c1ccccc1)c1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H26NO4PS/c1-21(2,3)26-20(24)22-18(19(23)25-4)15-27(28,16-11-7-5-8-12-16)17-13-9-6-10-14-17/h5-14,18H,15H2,1-4H3,(H,22,24)/t18-/m0/s1
InChIKeyPDZZYGRVIIVUSQ-SFHVURJKSA-N
MW419.48 g/mol
LogP3.18
Rot. Bonds6

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

methyl (2R)-3-diphenylphosphinothioyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 102510579) has the molecular formula C21H26NO4PS and a molecular weight of 419.48 g/mol. Its IUPAC name is methyl (2R)-3-diphenylphosphinothioyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Namemethyl (2R)-3-diphenylphosphinothioyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID102510579
Molecular FormulaC21H26NO4PS
Molecular Weight419.48 g/mol
Exact Mass419.13
IUPAC Namemethyl (2R)-3-diphenylphosphinothioyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)[C@H](CP(=S)(c1ccccc1)c1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H26NO4PS/c1-21(2,3)26-20(24)22-18(19(23)25-4)15-27(28,16-11-7-5-8-12-16)17-13-9-6-10-14-17/h5-14,18H,15H2,1-4H3,(H,22,24)/t18-/m0/s1
InChIKeyPDZZYGRVIIVUSQ-SFHVURJKSA-N
XLogP3.18
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 53.18
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

(2-Carboxy-2-((methoxycarbonyl)amino)ethyl)triphenylphosphonium
CID 126075
methyl (2R)-3-bis(3,5-dimethylphenyl)phosphinothioyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 134918785
methyl (2R)-2-[[2-(3-diphenylphosphanylpropanoylamino)acetyl]amino]-3-sulfanylpropanoate
CID 90951435
N-((2-(Triphenylphosphoranyl)ethoxy)carbonyl)alanine
CID 498174
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-[dimethyl(phenyl)silyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 102121986

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3-diphenylphosphinothioyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of methyl (2R)-3-diphenylphosphinothioyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 102510579) is methyl (2R)-3-diphenylphosphinothioyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for methyl (2R)-3-diphenylphosphinothioyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for methyl (2R)-3-diphenylphosphinothioyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is COC(=O)[C@H](CP(=S)(c1ccccc1)c1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2R)-3-diphenylphosphinothioyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is PDZZYGRVIIVUSQ-SFHVURJKSA-N. The full InChI is InChI=1S/C21H26NO4PS/c1-21(2,3)26-20(24)22-18(19(23)25-4)15-27(28,16-11-7-5-8-12-16)17-13-9-6-10-14-17/h5-14,18H,15H2,1-4H3,(H,22,24)/t18-/m0/s1.
What are the key properties of methyl (2R)-3-diphenylphosphinothioyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
methyl (2R)-3-diphenylphosphinothioyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 419.48 g/mol, XLogP of 3.18, 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]propanoate is sourced from PubChem (CID 102510579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).