methyl (2R)-3-(4-fluorophenyl)sulfanyl-2-phenyl-2-(phenylmethoxycarbonylamino)propanoate

C24H22FNO4S — CID 70668073

IUPACmethyl (2R)-3-(4-fluorophenyl)sulfanyl-2-phenyl-2-(phenylmethoxycarbonylamino)propanoate
SMILESCOC(=O)[C@](CSc1ccc(F)cc1)(NC(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C24H22FNO4S/c1-29-22(27)24(19-10-6-3-7-11-19,17-31-21-14-12-20(25)13-15-21)26-23(28)30-16-18-8-4-2-5-9-18/h2-15H,16-17H2,1H3,(H,26,28)/t24-/m1/s1
InChIKeyBVNUJCCUOYKVPV-XMMPIXPASA-N
MW439.51 g/mol
LogP4.91
Rot. Bonds8

About methyl (2R)-3-(4-fluorophenyl)sulfanyl-2-phenyl-2-(phenylmethoxycarbonylamino)propanoate

methyl (2R)-3-(4-fluorophenyl)sulfanyl-2-phenyl-2-(phenylmethoxycarbonylamino)propanoate (PubChem CID 70668073) has the molecular formula C24H22FNO4S and a molecular weight of 439.51 g/mol. Its IUPAC name is methyl (2R)-3-(4-fluorophenyl)sulfanyl-2-phenyl-2-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Namemethyl (2R)-3-(4-fluorophenyl)sulfanyl-2-phenyl-2-(phenylmethoxycarbonylamino)propanoate
PubChem CID70668073
Molecular FormulaC24H22FNO4S
Molecular Weight439.51 g/mol
Exact Mass439.13
IUPAC Namemethyl (2R)-3-(4-fluorophenyl)sulfanyl-2-phenyl-2-(phenylmethoxycarbonylamino)propanoate
SMILESCOC(=O)[C@](CSc1ccc(F)cc1)(NC(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C24H22FNO4S/c1-29-22(27)24(19-10-6-3-7-11-19,17-31-21-14-12-20(25)13-15-21)26-23(28)30-16-18-8-4-2-5-9-18/h2-15H,16-17H2,1H3,(H,26,28)/t24-/m1/s1
InChIKeyBVNUJCCUOYKVPV-XMMPIXPASA-N
XLogP4.91
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3-(4-fluorophenyl)sulfanyl-2-phenyl-2-(phenylmethoxycarbonylamino)propanoate?
The IUPAC name of methyl (2R)-3-(4-fluorophenyl)sulfanyl-2-phenyl-2-(phenylmethoxycarbonylamino)propanoate (CID 70668073) is methyl (2R)-3-(4-fluorophenyl)sulfanyl-2-phenyl-2-(phenylmethoxycarbonylamino)propanoate.
What is the SMILES notation for methyl (2R)-3-(4-fluorophenyl)sulfanyl-2-phenyl-2-(phenylmethoxycarbonylamino)propanoate?
The canonical SMILES for methyl (2R)-3-(4-fluorophenyl)sulfanyl-2-phenyl-2-(phenylmethoxycarbonylamino)propanoate is COC(=O)[C@](CSc1ccc(F)cc1)(NC(=O)OCc1ccccc1)c1ccccc1.
What is the InChIKey of methyl (2R)-3-(4-fluorophenyl)sulfanyl-2-phenyl-2-(phenylmethoxycarbonylamino)propanoate?
The InChIKey is BVNUJCCUOYKVPV-XMMPIXPASA-N. The full InChI is InChI=1S/C24H22FNO4S/c1-29-22(27)24(19-10-6-3-7-11-19,17-31-21-14-12-20(25)13-15-21)26-23(28)30-16-18-8-4-2-5-9-18/h2-15H,16-17H2,1H3,(H,26,28)/t24-/m1/s1.
What are the key properties of methyl (2R)-3-(4-fluorophenyl)sulfanyl-2-phenyl-2-(phenylmethoxycarbonylamino)propanoate?
methyl (2R)-3-(4-fluorophenyl)sulfanyl-2-phenyl-2-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 439.51 g/mol, XLogP of 4.91, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-3-(4-fluorophenyl)sulfanyl-2-phenyl-2-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 70668073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).