(2R)-2-amino-5-[2-chloro-4-(3-ethylphenyl)sulfanylphenyl]-2-methylpentan-1-ol

C20H26ClNOS — CID 24890497

IUPAC(2R)-2-amino-5-[2-chloro-4-(3-ethylphenyl)sulfanylphenyl]-2-methylpentan-1-ol
SMILESCCc1cccc(Sc2ccc(CCC[C@@](C)(N)CO)c(Cl)c2)c1
InChIInChI=1S/C20H26ClNOS/c1-3-15-6-4-8-17(12-15)24-18-10-9-16(19(21)13-18)7-5-11-20(2,22)14-23/h4,6,8-10,12-13,23H,3,5,7,11,14,22H2,1-2H3/t20-/m1/s1
InChIKeyBDPSLNBDQLMJLZ-HXUWFJFHSA-N
MW363.95 g/mol
LogP5.09
Rot. Bonds8

About (2R)-2-amino-5-[2-chloro-4-(3-ethylphenyl)sulfanylphenyl]-2-methylpentan-1-ol

(2R)-2-amino-5-[2-chloro-4-(3-ethylphenyl)sulfanylphenyl]-2-methylpentan-1-ol (PubChem CID 24890497) has the molecular formula C20H26ClNOS and a molecular weight of 363.95 g/mol. Its IUPAC name is (2R)-2-amino-5-[2-chloro-4-(3-ethylphenyl)sulfanylphenyl]-2-methylpentan-1-ol.

Molecular Properties

Compound Name(2R)-2-amino-5-[2-chloro-4-(3-ethylphenyl)sulfanylphenyl]-2-methylpentan-1-ol
PubChem CID24890497
Molecular FormulaC20H26ClNOS
Molecular Weight363.95 g/mol
Exact Mass363.14
IUPAC Name(2R)-2-amino-5-[2-chloro-4-(3-ethylphenyl)sulfanylphenyl]-2-methylpentan-1-ol
SMILESCCc1cccc(Sc2ccc(CCC[C@@](C)(N)CO)c(Cl)c2)c1
InChIInChI=1S/C20H26ClNOS/c1-3-15-6-4-8-17(12-15)24-18-10-9-16(19(21)13-18)7-5-11-20(2,22)14-23/h4,6,8-10,12-13,23H,3,5,7,11,14,22H2,1-2H3/t20-/m1/s1
InChIKeyBDPSLNBDQLMJLZ-HXUWFJFHSA-N
XLogP5.09
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.95
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-5-[2-chloro-4-(3-ethylphenyl)sulfanylphenyl]-2-methylpentan-1-ol?
The IUPAC name of (2R)-2-amino-5-[2-chloro-4-(3-ethylphenyl)sulfanylphenyl]-2-methylpentan-1-ol (CID 24890497) is (2R)-2-amino-5-[2-chloro-4-(3-ethylphenyl)sulfanylphenyl]-2-methylpentan-1-ol.
What is the SMILES notation for (2R)-2-amino-5-[2-chloro-4-(3-ethylphenyl)sulfanylphenyl]-2-methylpentan-1-ol?
The canonical SMILES for (2R)-2-amino-5-[2-chloro-4-(3-ethylphenyl)sulfanylphenyl]-2-methylpentan-1-ol is CCc1cccc(Sc2ccc(CCC[C@@](C)(N)CO)c(Cl)c2)c1.
What is the InChIKey of (2R)-2-amino-5-[2-chloro-4-(3-ethylphenyl)sulfanylphenyl]-2-methylpentan-1-ol?
The InChIKey is BDPSLNBDQLMJLZ-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H26ClNOS/c1-3-15-6-4-8-17(12-15)24-18-10-9-16(19(21)13-18)7-5-11-20(2,22)14-23/h4,6,8-10,12-13,23H,3,5,7,11,14,22H2,1-2H3/t20-/m1/s1.
What are the key properties of (2R)-2-amino-5-[2-chloro-4-(3-ethylphenyl)sulfanylphenyl]-2-methylpentan-1-ol?
(2R)-2-amino-5-[2-chloro-4-(3-ethylphenyl)sulfanylphenyl]-2-methylpentan-1-ol has a molecular weight of 363.95 g/mol, XLogP of 5.09, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-5-[2-chloro-4-(3-ethylphenyl)sulfanylphenyl]-2-methylpentan-1-ol is sourced from PubChem (CID 24890497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).