(2R,3S)-3-(dibenzylamino)-1-pentylsulfanyl-4-phenylbutan-2-ol

C29H37NOS — CID 102512935

IUPAC(2R,3S)-3-(dibenzylamino)-1-pentylsulfanyl-4-phenylbutan-2-ol
SMILESCCCCCSC[C@H](O)[C@H](Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C29H37NOS/c1-2-3-13-20-32-24-29(31)28(21-25-14-7-4-8-15-25)30(22-26-16-9-5-10-17-26)23-27-18-11-6-12-19-27/h4-12,14-19,28-29,31H,2-3,13,20-24H2,1H3/t28-,29-/m0/s1
InChIKeyYXKANHOHXXIBOL-VMPREFPWSA-N
MW447.69 g/mol
LogP6.58
Rot. Bonds14

About (2R,3S)-3-(dibenzylamino)-1-pentylsulfanyl-4-phenylbutan-2-ol

(2R,3S)-3-(dibenzylamino)-1-pentylsulfanyl-4-phenylbutan-2-ol (PubChem CID 102512935) has the molecular formula C29H37NOS and a molecular weight of 447.69 g/mol. Its IUPAC name is (2R,3S)-3-(dibenzylamino)-1-pentylsulfanyl-4-phenylbutan-2-ol.

Molecular Properties

Compound Name(2R,3S)-3-(dibenzylamino)-1-pentylsulfanyl-4-phenylbutan-2-ol
PubChem CID102512935
Molecular FormulaC29H37NOS
Molecular Weight447.69 g/mol
Exact Mass447.26
IUPAC Name(2R,3S)-3-(dibenzylamino)-1-pentylsulfanyl-4-phenylbutan-2-ol
SMILESCCCCCSC[C@H](O)[C@H](Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C29H37NOS/c1-2-3-13-20-32-24-29(31)28(21-25-14-7-4-8-15-25)30(22-26-16-9-5-10-17-26)23-27-18-11-6-12-19-27/h4-12,14-19,28-29,31H,2-3,13,20-24H2,1H3/t28-,29-/m0/s1
InChIKeyYXKANHOHXXIBOL-VMPREFPWSA-N
XLogP6.58
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.69
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-(dibenzylamino)-1-pentylsulfanyl-4-phenylbutan-2-ol?
The IUPAC name of (2R,3S)-3-(dibenzylamino)-1-pentylsulfanyl-4-phenylbutan-2-ol (CID 102512935) is (2R,3S)-3-(dibenzylamino)-1-pentylsulfanyl-4-phenylbutan-2-ol.
What is the SMILES notation for (2R,3S)-3-(dibenzylamino)-1-pentylsulfanyl-4-phenylbutan-2-ol?
The canonical SMILES for (2R,3S)-3-(dibenzylamino)-1-pentylsulfanyl-4-phenylbutan-2-ol is CCCCCSC[C@H](O)[C@H](Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of (2R,3S)-3-(dibenzylamino)-1-pentylsulfanyl-4-phenylbutan-2-ol?
The InChIKey is YXKANHOHXXIBOL-VMPREFPWSA-N. The full InChI is InChI=1S/C29H37NOS/c1-2-3-13-20-32-24-29(31)28(21-25-14-7-4-8-15-25)30(22-26-16-9-5-10-17-26)23-27-18-11-6-12-19-27/h4-12,14-19,28-29,31H,2-3,13,20-24H2,1H3/t28-,29-/m0/s1.
What are the key properties of (2R,3S)-3-(dibenzylamino)-1-pentylsulfanyl-4-phenylbutan-2-ol?
(2R,3S)-3-(dibenzylamino)-1-pentylsulfanyl-4-phenylbutan-2-ol has a molecular weight of 447.69 g/mol, XLogP of 6.58, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-(dibenzylamino)-1-pentylsulfanyl-4-phenylbutan-2-ol is sourced from PubChem (CID 102512935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).