(2R)-2-amino-3-[(2-fluoro-4-methoxyphenyl)-diphenylmethyl]sulfanylpropanoic acid

C23H22FNO3S — CID 71719340

IUPAC(2R)-2-amino-3-[(2-fluoro-4-methoxyphenyl)-diphenylmethyl]sulfanylpropanoic acid
SMILESCOc1ccc(C(SC[C@H](N)C(=O)O)(c2ccccc2)c2ccccc2)c(F)c1
InChIInChI=1S/C23H22FNO3S/c1-28-18-12-13-19(20(24)14-18)23(16-8-4-2-5-9-16,17-10-6-3-7-11-17)29-15-21(25)22(26)27/h2-14,21H,15,25H2,1H3,(H,26,27)/t21-/m0/s1
InChIKeyRPMLIDWSPWYESU-NRFANRHFSA-N
MW411.50 g/mol
LogP4.27
Rot. Bonds8

About (2R)-2-amino-3-[(2-fluoro-4-methoxyphenyl)-diphenylmethyl]sulfanylpropanoic acid

(2R)-2-amino-3-[(2-fluoro-4-methoxyphenyl)-diphenylmethyl]sulfanylpropanoic acid (PubChem CID 71719340) has the molecular formula C23H22FNO3S and a molecular weight of 411.50 g/mol. Its IUPAC name is (2R)-2-amino-3-[(2-fluoro-4-methoxyphenyl)-diphenylmethyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-3-[(2-fluoro-4-methoxyphenyl)-diphenylmethyl]sulfanylpropanoic acid
PubChem CID71719340
Molecular FormulaC23H22FNO3S
Molecular Weight411.50 g/mol
Exact Mass411.13
IUPAC Name(2R)-2-amino-3-[(2-fluoro-4-methoxyphenyl)-diphenylmethyl]sulfanylpropanoic acid
SMILESCOc1ccc(C(SC[C@H](N)C(=O)O)(c2ccccc2)c2ccccc2)c(F)c1
InChIInChI=1S/C23H22FNO3S/c1-28-18-12-13-19(20(24)14-18)23(16-8-4-2-5-9-16,17-10-6-3-7-11-17)29-15-21(25)22(26)27/h2-14,21H,15,25H2,1H3,(H,26,27)/t21-/m0/s1
InChIKeyRPMLIDWSPWYESU-NRFANRHFSA-N
XLogP4.27
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 54.27
H-Bond Donors ≤ 52
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-amino-3-[(2-fluoro-4-methoxyphenyl)-diphenylmethyl]sulfanylpropanoic acid?
The IUPAC name of (2R)-2-amino-3-[(2-fluoro-4-methoxyphenyl)-diphenylmethyl]sulfanylpropanoic acid (CID 71719340) is (2R)-2-amino-3-[(2-fluoro-4-methoxyphenyl)-diphenylmethyl]sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-amino-3-[(2-fluoro-4-methoxyphenyl)-diphenylmethyl]sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-amino-3-[(2-fluoro-4-methoxyphenyl)-diphenylmethyl]sulfanylpropanoic acid is COc1ccc(C(SC[C@H](N)C(=O)O)(c2ccccc2)c2ccccc2)c(F)c1.
What is the InChIKey of (2R)-2-amino-3-[(2-fluoro-4-methoxyphenyl)-diphenylmethyl]sulfanylpropanoic acid?
The InChIKey is RPMLIDWSPWYESU-NRFANRHFSA-N. The full InChI is InChI=1S/C23H22FNO3S/c1-28-18-12-13-19(20(24)14-18)23(16-8-4-2-5-9-16,17-10-6-3-7-11-17)29-15-21(25)22(26)27/h2-14,21H,15,25H2,1H3,(H,26,27)/t21-/m0/s1.
What are the key properties of (2R)-2-amino-3-[(2-fluoro-4-methoxyphenyl)-diphenylmethyl]sulfanylpropanoic acid?
(2R)-2-amino-3-[(2-fluoro-4-methoxyphenyl)-diphenylmethyl]sulfanylpropanoic acid has a molecular weight of 411.50 g/mol, XLogP of 4.27, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-[(2-fluoro-4-methoxyphenyl)-diphenylmethyl]sulfanylpropanoic acid is sourced from PubChem (CID 71719340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).