methyl (2R)-3-bis(3,5-dimethylphenyl)phosphinothioyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C25H34NO4PS — CID 134918785

IUPACmethyl (2R)-3-bis(3,5-dimethylphenyl)phosphinothioyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)[C@H](CP(=S)(c1cc(C)cc(C)c1)c1cc(C)cc(C)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C25H34NO4PS/c1-16-9-17(2)12-20(11-16)31(32,21-13-18(3)10-19(4)14-21)15-22(23(27)29-8)26-24(28)30-25(5,6)7/h9-14,22H,15H2,1-8H3,(H,26,28)/t22-/m0/s1
InChIKeyMQSXDIZBDMVFHJ-QFIPXVFZSA-N
MW475.59 g/mol
LogP4.42
Rot. Bonds6

About methyl (2R)-3-bis(3,5-dimethylphenyl)phosphinothioyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

methyl (2R)-3-bis(3,5-dimethylphenyl)phosphinothioyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 134918785) has the molecular formula C25H34NO4PS and a molecular weight of 475.59 g/mol. Its IUPAC name is methyl (2R)-3-bis(3,5-dimethylphenyl)phosphinothioyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Namemethyl (2R)-3-bis(3,5-dimethylphenyl)phosphinothioyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID134918785
Molecular FormulaC25H34NO4PS
Molecular Weight475.59 g/mol
Exact Mass475.19
IUPAC Namemethyl (2R)-3-bis(3,5-dimethylphenyl)phosphinothioyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)[C@H](CP(=S)(c1cc(C)cc(C)c1)c1cc(C)cc(C)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C25H34NO4PS/c1-16-9-17(2)12-20(11-16)31(32,21-13-18(3)10-19(4)14-21)15-22(23(27)29-8)26-24(28)30-25(5,6)7/h9-14,22H,15H2,1-8H3,(H,26,28)/t22-/m0/s1
InChIKeyMQSXDIZBDMVFHJ-QFIPXVFZSA-N
XLogP4.42
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.59
LogP ≤ 54.42
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-diphenylphosphanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 23630943
Methyl 3-diphenylphosphanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 74072994
methyl (2R)-3-benzylselanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 102048645
methyl (2R)-3-diphenylphosphinothioyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 102510579
methyl (2R)-3-diphenylphosphinothioyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 134864742
methyl (2S)-3-[4-(3,4-dimethyl-2-phenyl-1-sulfanylidene-1lambda5-phosphol-1-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 135017530
methyl (2R)-3-(3,3-diphenylprop-2-enylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 166445774
methyl (2S)-3-bis(4-fluorophenyl)phosphinothioyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 102510576
methyl (2S)-2-(ethoxycarbonylamino)-5,5-diphenylpent-4-enoate
CID 11245137
methyl (E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-4-enoate
CID 10614532
methyl (E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-4-enoate
CID 101170004
ethane;methyl (2S)-5-(3-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate
CID 142141775

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3-bis(3,5-dimethylphenyl)phosphinothioyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of methyl (2R)-3-bis(3,5-dimethylphenyl)phosphinothioyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 134918785) is methyl (2R)-3-bis(3,5-dimethylphenyl)phosphinothioyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for methyl (2R)-3-bis(3,5-dimethylphenyl)phosphinothioyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for methyl (2R)-3-bis(3,5-dimethylphenyl)phosphinothioyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is COC(=O)[C@H](CP(=S)(c1cc(C)cc(C)c1)c1cc(C)cc(C)c1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2R)-3-bis(3,5-dimethylphenyl)phosphinothioyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is MQSXDIZBDMVFHJ-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H34NO4PS/c1-16-9-17(2)12-20(11-16)31(32,21-13-18(3)10-19(4)14-21)15-22(23(27)29-8)26-24(28)30-25(5,6)7/h9-14,22H,15H2,1-8H3,(H,26,28)/t22-/m0/s1.
What are the key properties of methyl (2R)-3-bis(3,5-dimethylphenyl)phosphinothioyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
methyl (2R)-3-bis(3,5-dimethylphenyl)phosphinothioyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 475.59 g/mol, XLogP of 4.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-3-bis(3,5-dimethylphenyl)phosphinothioyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 134918785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).