4-methoxy-N-[(2S)-3-methyl-1-oxo-1-(3-phenylsulfanylpropylamino)butan-2-yl]benzamide

C22H28N2O3S — CID 7999895

IUPAC4-methoxy-N-[(2S)-3-methyl-1-oxo-1-(3-phenylsulfanylpropylamino)butan-2-yl]benzamide
SMILESCOc1ccc(C(=O)N[C@H](C(=O)NCCCSc2ccccc2)C(C)C)cc1
InChIInChI=1S/C22H28N2O3S/c1-16(2)20(24-21(25)17-10-12-18(27-3)13-11-17)22(26)23-14-7-15-28-19-8-5-4-6-9-19/h4-6,8-13,16,20H,7,14-15H2,1-3H3,(H,23,26)(H,24,25)/t20-/m0/s1
InChIKeyAPZPHIARCJRIGC-FQEVSTJZSA-N
MW400.54 g/mol
LogP3.75
Rot. Bonds10

About 4-methoxy-N-[(2S)-3-methyl-1-oxo-1-(3-phenylsulfanylpropylamino)butan-2-yl]benzamide

4-methoxy-N-[(2S)-3-methyl-1-oxo-1-(3-phenylsulfanylpropylamino)butan-2-yl]benzamide (PubChem CID 7999895) has the molecular formula C22H28N2O3S and a molecular weight of 400.54 g/mol. Its IUPAC name is 4-methoxy-N-[(2S)-3-methyl-1-oxo-1-(3-phenylsulfanylpropylamino)butan-2-yl]benzamide.

Molecular Properties

Compound Name4-methoxy-N-[(2S)-3-methyl-1-oxo-1-(3-phenylsulfanylpropylamino)butan-2-yl]benzamide
PubChem CID7999895
Molecular FormulaC22H28N2O3S
Molecular Weight400.54 g/mol
Exact Mass400.18
IUPAC Name4-methoxy-N-[(2S)-3-methyl-1-oxo-1-(3-phenylsulfanylpropylamino)butan-2-yl]benzamide
SMILESCOc1ccc(C(=O)N[C@H](C(=O)NCCCSc2ccccc2)C(C)C)cc1
InChIInChI=1S/C22H28N2O3S/c1-16(2)20(24-21(25)17-10-12-18(27-3)13-11-17)22(26)23-14-7-15-28-19-8-5-4-6-9-19/h4-6,8-13,16,20H,7,14-15H2,1-3H3,(H,23,26)(H,24,25)/t20-/m0/s1
InChIKeyAPZPHIARCJRIGC-FQEVSTJZSA-N
XLogP3.75
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.54
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 4-methoxy-N-[(2S)-3-methyl-1-oxo-1-(3-phenylsulfanylpropylamino)butan-2-yl]benzamide?
The IUPAC name of 4-methoxy-N-[(2S)-3-methyl-1-oxo-1-(3-phenylsulfanylpropylamino)butan-2-yl]benzamide (CID 7999895) is 4-methoxy-N-[(2S)-3-methyl-1-oxo-1-(3-phenylsulfanylpropylamino)butan-2-yl]benzamide.
What is the SMILES notation for 4-methoxy-N-[(2S)-3-methyl-1-oxo-1-(3-phenylsulfanylpropylamino)butan-2-yl]benzamide?
The canonical SMILES for 4-methoxy-N-[(2S)-3-methyl-1-oxo-1-(3-phenylsulfanylpropylamino)butan-2-yl]benzamide is COc1ccc(C(=O)N[C@H](C(=O)NCCCSc2ccccc2)C(C)C)cc1.
What is the InChIKey of 4-methoxy-N-[(2S)-3-methyl-1-oxo-1-(3-phenylsulfanylpropylamino)butan-2-yl]benzamide?
The InChIKey is APZPHIARCJRIGC-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H28N2O3S/c1-16(2)20(24-21(25)17-10-12-18(27-3)13-11-17)22(26)23-14-7-15-28-19-8-5-4-6-9-19/h4-6,8-13,16,20H,7,14-15H2,1-3H3,(H,23,26)(H,24,25)/t20-/m0/s1.
What are the key properties of 4-methoxy-N-[(2S)-3-methyl-1-oxo-1-(3-phenylsulfanylpropylamino)butan-2-yl]benzamide?
4-methoxy-N-[(2S)-3-methyl-1-oxo-1-(3-phenylsulfanylpropylamino)butan-2-yl]benzamide has a molecular weight of 400.54 g/mol, XLogP of 3.75, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[(2S)-3-methyl-1-oxo-1-(3-phenylsulfanylpropylamino)butan-2-yl]benzamide is sourced from PubChem (CID 7999895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).