N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(1-phenylethylamino)butan-2-yl]-2-(4-methylsulfanylphenyl)acetamide

C27H30F2N2O2S — CID 69054765

IUPACN-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(1-phenylethylamino)butan-2-yl]-2-(4-methylsulfanylphenyl)acetamide
SMILESCSc1ccc(CC(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNC(C)c2ccccc2)cc1
InChIInChI=1S/C27H30F2N2O2S/c1-18(21-6-4-3-5-7-21)30-17-26(32)25(14-20-12-22(28)16-23(29)13-20)31-27(33)15-19-8-10-24(34-2)11-9-19/h3-13,16,18,25-26,30,32H,14-15,17H2,1-2H3,(H,31,33)/t18?,25-,26+/m0/s1
InChIKeyMTOYXNHWUHHBDA-XINCGQIGSA-N
MW484.61 g/mol
LogP4.67
Rot. Bonds11

About N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(1-phenylethylamino)butan-2-yl]-2-(4-methylsulfanylphenyl)acetamide

N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(1-phenylethylamino)butan-2-yl]-2-(4-methylsulfanylphenyl)acetamide (PubChem CID 69054765) has the molecular formula C27H30F2N2O2S and a molecular weight of 484.61 g/mol. Its IUPAC name is N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(1-phenylethylamino)butan-2-yl]-2-(4-methylsulfanylphenyl)acetamide.

Molecular Properties

Compound NameN-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(1-phenylethylamino)butan-2-yl]-2-(4-methylsulfanylphenyl)acetamide
PubChem CID69054765
Molecular FormulaC27H30F2N2O2S
Molecular Weight484.61 g/mol
Exact Mass484.20
IUPAC NameN-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(1-phenylethylamino)butan-2-yl]-2-(4-methylsulfanylphenyl)acetamide
SMILESCSc1ccc(CC(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNC(C)c2ccccc2)cc1
InChIInChI=1S/C27H30F2N2O2S/c1-18(21-6-4-3-5-7-21)30-17-26(32)25(14-20-12-22(28)16-23(29)13-20)31-27(33)15-19-8-10-24(34-2)11-9-19/h3-13,16,18,25-26,30,32H,14-15,17H2,1-2H3,(H,31,33)/t18?,25-,26+/m0/s1
InChIKeyMTOYXNHWUHHBDA-XINCGQIGSA-N
XLogP4.67
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.61
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(1-phenylethylamino)butan-2-yl]-2-(4-methylsulfanylphenyl)acetamide?
The IUPAC name of N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(1-phenylethylamino)butan-2-yl]-2-(4-methylsulfanylphenyl)acetamide (CID 69054765) is N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(1-phenylethylamino)butan-2-yl]-2-(4-methylsulfanylphenyl)acetamide.
What is the SMILES notation for N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(1-phenylethylamino)butan-2-yl]-2-(4-methylsulfanylphenyl)acetamide?
The canonical SMILES for N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(1-phenylethylamino)butan-2-yl]-2-(4-methylsulfanylphenyl)acetamide is CSc1ccc(CC(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNC(C)c2ccccc2)cc1.
What is the InChIKey of N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(1-phenylethylamino)butan-2-yl]-2-(4-methylsulfanylphenyl)acetamide?
The InChIKey is MTOYXNHWUHHBDA-XINCGQIGSA-N. The full InChI is InChI=1S/C27H30F2N2O2S/c1-18(21-6-4-3-5-7-21)30-17-26(32)25(14-20-12-22(28)16-23(29)13-20)31-27(33)15-19-8-10-24(34-2)11-9-19/h3-13,16,18,25-26,30,32H,14-15,17H2,1-2H3,(H,31,33)/t18?,25-,26+/m0/s1.
What are the key properties of N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(1-phenylethylamino)butan-2-yl]-2-(4-methylsulfanylphenyl)acetamide?
N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(1-phenylethylamino)butan-2-yl]-2-(4-methylsulfanylphenyl)acetamide has a molecular weight of 484.61 g/mol, XLogP of 4.67, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(1-phenylethylamino)butan-2-yl]-2-(4-methylsulfanylphenyl)acetamide is sourced from PubChem (CID 69054765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).