methyl (2S)-3-[4-(3,4-dimethyl-2-phenyl-1-sulfanylidene-1λ5-phosphol-1-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C27H32NO4PS — CID 135017530

IUPACmethyl (2S)-3-[4-(3,4-dimethyl-2-phenyl-1-sulfanylidene-1λ5-phosphol-1-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(P2(=S)C=C(C)C(C)=C2c2ccccc2)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C27H32NO4PS/c1-18-17-33(34,24(19(18)2)21-10-8-7-9-11-21)22-14-12-20(13-15-22)16-23(25(29)31-6)28-26(30)32-27(3,4)5/h7-15,17,23H,16H2,1-6H3,(H,28,30)/t23-,33?/m0/s1
InChIKeyWPVWRVKKXGEDIN-SBYCOZGSSA-N
MW497.60 g/mol
LogP5.75
Rot. Bonds6

About methyl (2S)-3-[4-(3,4-dimethyl-2-phenyl-1-sulfanylidene-1λ5-phosphol-1-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

methyl (2S)-3-[4-(3,4-dimethyl-2-phenyl-1-sulfanylidene-1λ5-phosphol-1-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 135017530) has the molecular formula C27H32NO4PS and a molecular weight of 497.60 g/mol. Its IUPAC name is methyl (2S)-3-[4-(3,4-dimethyl-2-phenyl-1-sulfanylidene-1λ5-phosphol-1-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[4-(3,4-dimethyl-2-phenyl-1-sulfanylidene-1λ5-phosphol-1-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID135017530
Molecular FormulaC27H32NO4PS
Molecular Weight497.60 g/mol
Exact Mass497.18
IUPAC Namemethyl (2S)-3-[4-(3,4-dimethyl-2-phenyl-1-sulfanylidene-1λ5-phosphol-1-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(P2(=S)C=C(C)C(C)=C2c2ccccc2)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C27H32NO4PS/c1-18-17-33(34,24(19(18)2)21-10-8-7-9-11-21)22-14-12-20(13-15-22)16-23(25(29)31-6)28-26(30)32-27(3,4)5/h7-15,17,23H,16H2,1-6H3,(H,28,30)/t23-,33?/m0/s1
InChIKeyWPVWRVKKXGEDIN-SBYCOZGSSA-N
XLogP5.75
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.60
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[4-(3,4-dimethyl-2-phenyl-1-sulfanylidene-1λ5-phosphol-1-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of methyl (2S)-3-[4-(3,4-dimethyl-2-phenyl-1-sulfanylidene-1λ5-phosphol-1-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 135017530) is methyl (2S)-3-[4-(3,4-dimethyl-2-phenyl-1-sulfanylidene-1λ5-phosphol-1-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for methyl (2S)-3-[4-(3,4-dimethyl-2-phenyl-1-sulfanylidene-1λ5-phosphol-1-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for methyl (2S)-3-[4-(3,4-dimethyl-2-phenyl-1-sulfanylidene-1λ5-phosphol-1-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is COC(=O)[C@H](Cc1ccc(P2(=S)C=C(C)C(C)=C2c2ccccc2)cc1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S)-3-[4-(3,4-dimethyl-2-phenyl-1-sulfanylidene-1λ5-phosphol-1-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is WPVWRVKKXGEDIN-SBYCOZGSSA-N. The full InChI is InChI=1S/C27H32NO4PS/c1-18-17-33(34,24(19(18)2)21-10-8-7-9-11-21)22-14-12-20(13-15-22)16-23(25(29)31-6)28-26(30)32-27(3,4)5/h7-15,17,23H,16H2,1-6H3,(H,28,30)/t23-,33?/m0/s1.
What are the key properties of methyl (2S)-3-[4-(3,4-dimethyl-2-phenyl-1-sulfanylidene-1λ5-phosphol-1-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
methyl (2S)-3-[4-(3,4-dimethyl-2-phenyl-1-sulfanylidene-1λ5-phosphol-1-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 497.60 g/mol, XLogP of 5.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[4-(3,4-dimethyl-2-phenyl-1-sulfanylidene-1λ5-phosphol-1-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 135017530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).