(2R)-2-amino-3-[diphenyl-(4-propoxyphenyl)methyl]sulfanylpropanoic acid

C25H27NO3S — CID 57380884

IUPAC(2R)-2-amino-3-[diphenyl-(4-propoxyphenyl)methyl]sulfanylpropanoic acid
SMILESCCCOc1ccc(C(SC[C@H](N)C(=O)O)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C25H27NO3S/c1-2-17-29-22-15-13-21(14-16-22)25(19-9-5-3-6-10-19,20-11-7-4-8-12-20)30-18-23(26)24(27)28/h3-16,23H,2,17-18,26H2,1H3,(H,27,28)/t23-/m0/s1
InChIKeyIOXSEXQBSGZULX-QHCPKHFHSA-N
MW421.56 g/mol
LogP4.91
Rot. Bonds10

About (2R)-2-amino-3-[diphenyl-(4-propoxyphenyl)methyl]sulfanylpropanoic acid

(2R)-2-amino-3-[diphenyl-(4-propoxyphenyl)methyl]sulfanylpropanoic acid (PubChem CID 57380884) has the molecular formula C25H27NO3S and a molecular weight of 421.56 g/mol. Its IUPAC name is (2R)-2-amino-3-[diphenyl-(4-propoxyphenyl)methyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-3-[diphenyl-(4-propoxyphenyl)methyl]sulfanylpropanoic acid
PubChem CID57380884
Molecular FormulaC25H27NO3S
Molecular Weight421.56 g/mol
Exact Mass421.17
IUPAC Name(2R)-2-amino-3-[diphenyl-(4-propoxyphenyl)methyl]sulfanylpropanoic acid
SMILESCCCOc1ccc(C(SC[C@H](N)C(=O)O)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C25H27NO3S/c1-2-17-29-22-15-13-21(14-16-22)25(19-9-5-3-6-10-19,20-11-7-4-8-12-20)30-18-23(26)24(27)28/h3-16,23H,2,17-18,26H2,1H3,(H,27,28)/t23-/m0/s1
InChIKeyIOXSEXQBSGZULX-QHCPKHFHSA-N
XLogP4.91
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.56
LogP ≤ 54.91
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-[diphenyl-(4-propoxyphenyl)methyl]sulfanylpropanoic acid?
The IUPAC name of (2R)-2-amino-3-[diphenyl-(4-propoxyphenyl)methyl]sulfanylpropanoic acid (CID 57380884) is (2R)-2-amino-3-[diphenyl-(4-propoxyphenyl)methyl]sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-amino-3-[diphenyl-(4-propoxyphenyl)methyl]sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-amino-3-[diphenyl-(4-propoxyphenyl)methyl]sulfanylpropanoic acid is CCCOc1ccc(C(SC[C@H](N)C(=O)O)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of (2R)-2-amino-3-[diphenyl-(4-propoxyphenyl)methyl]sulfanylpropanoic acid?
The InChIKey is IOXSEXQBSGZULX-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H27NO3S/c1-2-17-29-22-15-13-21(14-16-22)25(19-9-5-3-6-10-19,20-11-7-4-8-12-20)30-18-23(26)24(27)28/h3-16,23H,2,17-18,26H2,1H3,(H,27,28)/t23-/m0/s1.
What are the key properties of (2R)-2-amino-3-[diphenyl-(4-propoxyphenyl)methyl]sulfanylpropanoic acid?
(2R)-2-amino-3-[diphenyl-(4-propoxyphenyl)methyl]sulfanylpropanoic acid has a molecular weight of 421.56 g/mol, XLogP of 4.91, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-[diphenyl-(4-propoxyphenyl)methyl]sulfanylpropanoic acid is sourced from PubChem (CID 57380884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).