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

C27H31NO3S — CID 57381098

IUPAC(2R)-2-amino-3-[diphenyl-(4-propoxyphenyl)methyl]sulfanyl-3-methylbutanoic acid
SMILESCCCOc1ccc(C(SC(C)(C)[C@H](N)C(=O)O)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C27H31NO3S/c1-4-19-31-23-17-15-22(16-18-23)27(20-11-7-5-8-12-20,21-13-9-6-10-14-21)32-26(2,3)24(28)25(29)30/h5-18,24H,4,19,28H2,1-3H3,(H,29,30)/t24-/m1/s1
InChIKeyDJGNQFACCAZSGG-XMMPIXPASA-N
MW449.62 g/mol
LogP5.69
Rot. Bonds10

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

(2R)-2-amino-3-[diphenyl-(4-propoxyphenyl)methyl]sulfanyl-3-methylbutanoic acid (PubChem CID 57381098) has the molecular formula C27H31NO3S and a molecular weight of 449.62 g/mol. Its IUPAC name is (2R)-2-amino-3-[diphenyl-(4-propoxyphenyl)methyl]sulfanyl-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-3-[diphenyl-(4-propoxyphenyl)methyl]sulfanyl-3-methylbutanoic acid
PubChem CID57381098
Molecular FormulaC27H31NO3S
Molecular Weight449.62 g/mol
Exact Mass449.20
IUPAC Name(2R)-2-amino-3-[diphenyl-(4-propoxyphenyl)methyl]sulfanyl-3-methylbutanoic acid
SMILESCCCOc1ccc(C(SC(C)(C)[C@H](N)C(=O)O)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C27H31NO3S/c1-4-19-31-23-17-15-22(16-18-23)27(20-11-7-5-8-12-20,21-13-9-6-10-14-21)32-26(2,3)24(28)25(29)30/h5-18,24H,4,19,28H2,1-3H3,(H,29,30)/t24-/m1/s1
InChIKeyDJGNQFACCAZSGG-XMMPIXPASA-N
XLogP5.69
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.62
LogP ≤ 55.69
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]sulfanyl-3-methylbutanoic acid?
The IUPAC name of (2R)-2-amino-3-[diphenyl-(4-propoxyphenyl)methyl]sulfanyl-3-methylbutanoic acid (CID 57381098) is (2R)-2-amino-3-[diphenyl-(4-propoxyphenyl)methyl]sulfanyl-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-amino-3-[diphenyl-(4-propoxyphenyl)methyl]sulfanyl-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-amino-3-[diphenyl-(4-propoxyphenyl)methyl]sulfanyl-3-methylbutanoic acid is CCCOc1ccc(C(SC(C)(C)[C@H](N)C(=O)O)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of (2R)-2-amino-3-[diphenyl-(4-propoxyphenyl)methyl]sulfanyl-3-methylbutanoic acid?
The InChIKey is DJGNQFACCAZSGG-XMMPIXPASA-N. The full InChI is InChI=1S/C27H31NO3S/c1-4-19-31-23-17-15-22(16-18-23)27(20-11-7-5-8-12-20,21-13-9-6-10-14-21)32-26(2,3)24(28)25(29)30/h5-18,24H,4,19,28H2,1-3H3,(H,29,30)/t24-/m1/s1.
What are the key properties of (2R)-2-amino-3-[diphenyl-(4-propoxyphenyl)methyl]sulfanyl-3-methylbutanoic acid?
(2R)-2-amino-3-[diphenyl-(4-propoxyphenyl)methyl]sulfanyl-3-methylbutanoic acid has a molecular weight of 449.62 g/mol, XLogP of 5.69, 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]sulfanyl-3-methylbutanoic acid is sourced from PubChem (CID 57381098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).