(3R)-3-amino-4-[(4-hexylphenyl)-diphenylmethyl]sulfanylbutan-2-one

C29H35NOS — CID 57396160

IUPAC(3R)-3-amino-4-[(4-hexylphenyl)-diphenylmethyl]sulfanylbutan-2-one
SMILESCCCCCCc1ccc(C(SC[C@H](N)C(C)=O)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C29H35NOS/c1-3-4-5-8-13-24-18-20-27(21-19-24)29(25-14-9-6-10-15-25,26-16-11-7-12-17-26)32-22-28(30)23(2)31/h6-7,9-12,14-21,28H,3-5,8,13,22,30H2,1-2H3/t28-/m0/s1
InChIKeyNWJVABVMYRCCLU-NDEPHWFRSA-N
MW445.67 g/mol
LogP6.75
Rot. Bonds12

About (3R)-3-amino-4-[(4-hexylphenyl)-diphenylmethyl]sulfanylbutan-2-one

(3R)-3-amino-4-[(4-hexylphenyl)-diphenylmethyl]sulfanylbutan-2-one (PubChem CID 57396160) has the molecular formula C29H35NOS and a molecular weight of 445.67 g/mol. Its IUPAC name is (3R)-3-amino-4-[(4-hexylphenyl)-diphenylmethyl]sulfanylbutan-2-one.

Molecular Properties

Compound Name(3R)-3-amino-4-[(4-hexylphenyl)-diphenylmethyl]sulfanylbutan-2-one
PubChem CID57396160
Molecular FormulaC29H35NOS
Molecular Weight445.67 g/mol
Exact Mass445.24
IUPAC Name(3R)-3-amino-4-[(4-hexylphenyl)-diphenylmethyl]sulfanylbutan-2-one
SMILESCCCCCCc1ccc(C(SC[C@H](N)C(C)=O)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C29H35NOS/c1-3-4-5-8-13-24-18-20-27(21-19-24)29(25-14-9-6-10-15-25,26-16-11-7-12-17-26)32-22-28(30)23(2)31/h6-7,9-12,14-21,28H,3-5,8,13,22,30H2,1-2H3/t28-/m0/s1
InChIKeyNWJVABVMYRCCLU-NDEPHWFRSA-N
XLogP6.75
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.67
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-4-[(4-hexylphenyl)-diphenylmethyl]sulfanylbutan-2-one?
The IUPAC name of (3R)-3-amino-4-[(4-hexylphenyl)-diphenylmethyl]sulfanylbutan-2-one (CID 57396160) is (3R)-3-amino-4-[(4-hexylphenyl)-diphenylmethyl]sulfanylbutan-2-one.
What is the SMILES notation for (3R)-3-amino-4-[(4-hexylphenyl)-diphenylmethyl]sulfanylbutan-2-one?
The canonical SMILES for (3R)-3-amino-4-[(4-hexylphenyl)-diphenylmethyl]sulfanylbutan-2-one is CCCCCCc1ccc(C(SC[C@H](N)C(C)=O)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of (3R)-3-amino-4-[(4-hexylphenyl)-diphenylmethyl]sulfanylbutan-2-one?
The InChIKey is NWJVABVMYRCCLU-NDEPHWFRSA-N. The full InChI is InChI=1S/C29H35NOS/c1-3-4-5-8-13-24-18-20-27(21-19-24)29(25-14-9-6-10-15-25,26-16-11-7-12-17-26)32-22-28(30)23(2)31/h6-7,9-12,14-21,28H,3-5,8,13,22,30H2,1-2H3/t28-/m0/s1.
What are the key properties of (3R)-3-amino-4-[(4-hexylphenyl)-diphenylmethyl]sulfanylbutan-2-one?
(3R)-3-amino-4-[(4-hexylphenyl)-diphenylmethyl]sulfanylbutan-2-one has a molecular weight of 445.67 g/mol, XLogP of 6.75, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-4-[(4-hexylphenyl)-diphenylmethyl]sulfanylbutan-2-one is sourced from PubChem (CID 57396160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).