(2R)-2-azaniumyl-3-[(4-methoxyphenyl)-diphenylmethyl]sulfanylpropanoate

C23H23NO3S — CID 7472793

IUPAC(2R)-2-azaniumyl-3-[(4-methoxyphenyl)-diphenylmethyl]sulfanylpropanoate
SMILESCOc1ccc(C(SC[C@H]([NH3+])C(=O)[O-])(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C23H23NO3S/c1-27-20-14-12-19(13-15-20)23(17-8-4-2-5-9-17,18-10-6-3-7-11-18)28-16-21(24)22(25)26/h2-15,21H,16,24H2,1H3,(H,25,26)/t21-/m0/s1
InChIKeyQAINHNNAIDVCEZ-NRFANRHFSA-N
MW393.51 g/mol
LogP2.08
Rot. Bonds8

About (2R)-2-azaniumyl-3-[(4-methoxyphenyl)-diphenylmethyl]sulfanylpropanoate

(2R)-2-azaniumyl-3-[(4-methoxyphenyl)-diphenylmethyl]sulfanylpropanoate (PubChem CID 7472793) has the molecular formula C23H23NO3S and a molecular weight of 393.51 g/mol. Its IUPAC name is (2R)-2-azaniumyl-3-[(4-methoxyphenyl)-diphenylmethyl]sulfanylpropanoate.

Molecular Properties

Compound Name(2R)-2-azaniumyl-3-[(4-methoxyphenyl)-diphenylmethyl]sulfanylpropanoate
PubChem CID7472793
Molecular FormulaC23H23NO3S
Molecular Weight393.51 g/mol
Exact Mass393.14
IUPAC Name(2R)-2-azaniumyl-3-[(4-methoxyphenyl)-diphenylmethyl]sulfanylpropanoate
SMILESCOc1ccc(C(SC[C@H]([NH3+])C(=O)[O-])(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C23H23NO3S/c1-27-20-14-12-19(13-15-20)23(17-8-4-2-5-9-17,18-10-6-3-7-11-18)28-16-21(24)22(25)26/h2-15,21H,16,24H2,1H3,(H,25,26)/t21-/m0/s1
InChIKeyQAINHNNAIDVCEZ-NRFANRHFSA-N
XLogP2.08
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-azaniumyl-3-[(4-methoxyphenyl)-diphenylmethyl]sulfanylpropanoate?
The IUPAC name of (2R)-2-azaniumyl-3-[(4-methoxyphenyl)-diphenylmethyl]sulfanylpropanoate (CID 7472793) is (2R)-2-azaniumyl-3-[(4-methoxyphenyl)-diphenylmethyl]sulfanylpropanoate.
What is the SMILES notation for (2R)-2-azaniumyl-3-[(4-methoxyphenyl)-diphenylmethyl]sulfanylpropanoate?
The canonical SMILES for (2R)-2-azaniumyl-3-[(4-methoxyphenyl)-diphenylmethyl]sulfanylpropanoate is COc1ccc(C(SC[C@H]([NH3+])C(=O)[O-])(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of (2R)-2-azaniumyl-3-[(4-methoxyphenyl)-diphenylmethyl]sulfanylpropanoate?
The InChIKey is QAINHNNAIDVCEZ-NRFANRHFSA-N. The full InChI is InChI=1S/C23H23NO3S/c1-27-20-14-12-19(13-15-20)23(17-8-4-2-5-9-17,18-10-6-3-7-11-18)28-16-21(24)22(25)26/h2-15,21H,16,24H2,1H3,(H,25,26)/t21-/m0/s1.
What are the key properties of (2R)-2-azaniumyl-3-[(4-methoxyphenyl)-diphenylmethyl]sulfanylpropanoate?
(2R)-2-azaniumyl-3-[(4-methoxyphenyl)-diphenylmethyl]sulfanylpropanoate has a molecular weight of 393.51 g/mol, XLogP of 2.08, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-azaniumyl-3-[(4-methoxyphenyl)-diphenylmethyl]sulfanylpropanoate is sourced from PubChem (CID 7472793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).