S-[bis(4-methoxyphenyl)phosphanylmethyl] (2S)-2-acetamido-3-phenylpropanethioate

C26H28NO4PS — CID 15953588

IUPACS-[bis(4-methoxyphenyl)phosphanylmethyl] (2S)-2-acetamido-3-phenylpropanethioate
SMILESCOc1ccc(P(CSC(=O)[C@H](Cc2ccccc2)NC(C)=O)c2ccc(OC)cc2)cc1
InChIInChI=1S/C26H28NO4PS/c1-19(28)27-25(17-20-7-5-4-6-8-20)26(29)33-18-32(23-13-9-21(30-2)10-14-23)24-15-11-22(31-3)12-16-24/h4-16,25H,17-18H2,1-3H3,(H,27,28)/t25-/m0/s1
InChIKeyUXLHZPXEHUXIDV-VWLOTQADSA-N
MW481.55 g/mol
LogP4.10
Rot. Bonds10

About S-[bis(4-methoxyphenyl)phosphanylmethyl] (2S)-2-acetamido-3-phenylpropanethioate

S-[bis(4-methoxyphenyl)phosphanylmethyl] (2S)-2-acetamido-3-phenylpropanethioate (PubChem CID 15953588) has the molecular formula C26H28NO4PS and a molecular weight of 481.55 g/mol. Its IUPAC name is S-[bis(4-methoxyphenyl)phosphanylmethyl] (2S)-2-acetamido-3-phenylpropanethioate.

Molecular Properties

Compound NameS-[bis(4-methoxyphenyl)phosphanylmethyl] (2S)-2-acetamido-3-phenylpropanethioate
PubChem CID15953588
Molecular FormulaC26H28NO4PS
Molecular Weight481.55 g/mol
Exact Mass481.15
IUPAC NameS-[bis(4-methoxyphenyl)phosphanylmethyl] (2S)-2-acetamido-3-phenylpropanethioate
SMILESCOc1ccc(P(CSC(=O)[C@H](Cc2ccccc2)NC(C)=O)c2ccc(OC)cc2)cc1
InChIInChI=1S/C26H28NO4PS/c1-19(28)27-25(17-20-7-5-4-6-8-20)26(29)33-18-32(23-13-9-21(30-2)10-14-23)24-15-11-22(31-3)12-16-24/h4-16,25H,17-18H2,1-3H3,(H,27,28)/t25-/m0/s1
InChIKeyUXLHZPXEHUXIDV-VWLOTQADSA-N
XLogP4.10
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.55
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[bis(4-methoxyphenyl)phosphanylmethyl] (2S)-2-acetamido-3-phenylpropanethioate?
The IUPAC name of S-[bis(4-methoxyphenyl)phosphanylmethyl] (2S)-2-acetamido-3-phenylpropanethioate (CID 15953588) is S-[bis(4-methoxyphenyl)phosphanylmethyl] (2S)-2-acetamido-3-phenylpropanethioate.
What is the SMILES notation for S-[bis(4-methoxyphenyl)phosphanylmethyl] (2S)-2-acetamido-3-phenylpropanethioate?
The canonical SMILES for S-[bis(4-methoxyphenyl)phosphanylmethyl] (2S)-2-acetamido-3-phenylpropanethioate is COc1ccc(P(CSC(=O)[C@H](Cc2ccccc2)NC(C)=O)c2ccc(OC)cc2)cc1.
What is the InChIKey of S-[bis(4-methoxyphenyl)phosphanylmethyl] (2S)-2-acetamido-3-phenylpropanethioate?
The InChIKey is UXLHZPXEHUXIDV-VWLOTQADSA-N. The full InChI is InChI=1S/C26H28NO4PS/c1-19(28)27-25(17-20-7-5-4-6-8-20)26(29)33-18-32(23-13-9-21(30-2)10-14-23)24-15-11-22(31-3)12-16-24/h4-16,25H,17-18H2,1-3H3,(H,27,28)/t25-/m0/s1.
What are the key properties of S-[bis(4-methoxyphenyl)phosphanylmethyl] (2S)-2-acetamido-3-phenylpropanethioate?
S-[bis(4-methoxyphenyl)phosphanylmethyl] (2S)-2-acetamido-3-phenylpropanethioate has a molecular weight of 481.55 g/mol, XLogP of 4.10, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[bis(4-methoxyphenyl)phosphanylmethyl] (2S)-2-acetamido-3-phenylpropanethioate is sourced from PubChem (CID 15953588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).