[(1S)-1-(4-methylphenyl)sulfanyl-2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] acetate

C19H21NO3S — CID 11850992

IUPAC[(1S)-1-(4-methylphenyl)sulfanyl-2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] acetate
SMILESCC(=O)O[C@@H](Sc1ccc(C)cc1)C(=O)N[C@@H](C)c1ccccc1
InChIInChI=1S/C19H21NO3S/c1-13-9-11-17(12-10-13)24-19(23-15(3)21)18(22)20-14(2)16-7-5-4-6-8-16/h4-12,14,19H,1-3H3,(H,20,22)/t14-,19-/m0/s1
InChIKeyBDFXGXYPPXNXOF-LIRRHRJNSA-N
MW343.45 g/mol
LogP3.85
Rot. Bonds6

About [(1S)-1-(4-methylphenyl)sulfanyl-2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] acetate

[(1S)-1-(4-methylphenyl)sulfanyl-2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] acetate (PubChem CID 11850992) has the molecular formula C19H21NO3S and a molecular weight of 343.45 g/mol. Its IUPAC name is [(1S)-1-(4-methylphenyl)sulfanyl-2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] acetate.

Molecular Properties

Compound Name[(1S)-1-(4-methylphenyl)sulfanyl-2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] acetate
PubChem CID11850992
Molecular FormulaC19H21NO3S
Molecular Weight343.45 g/mol
Exact Mass343.12
IUPAC Name[(1S)-1-(4-methylphenyl)sulfanyl-2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] acetate
SMILESCC(=O)O[C@@H](Sc1ccc(C)cc1)C(=O)N[C@@H](C)c1ccccc1
InChIInChI=1S/C19H21NO3S/c1-13-9-11-17(12-10-13)24-19(23-15(3)21)18(22)20-14(2)16-7-5-4-6-8-16/h4-12,14,19H,1-3H3,(H,20,22)/t14-,19-/m0/s1
InChIKeyBDFXGXYPPXNXOF-LIRRHRJNSA-N
XLogP3.85
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(4-methylphenyl)sulfanyl-2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] acetate?
The IUPAC name of [(1S)-1-(4-methylphenyl)sulfanyl-2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] acetate (CID 11850992) is [(1S)-1-(4-methylphenyl)sulfanyl-2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] acetate.
What is the SMILES notation for [(1S)-1-(4-methylphenyl)sulfanyl-2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] acetate?
The canonical SMILES for [(1S)-1-(4-methylphenyl)sulfanyl-2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] acetate is CC(=O)O[C@@H](Sc1ccc(C)cc1)C(=O)N[C@@H](C)c1ccccc1.
What is the InChIKey of [(1S)-1-(4-methylphenyl)sulfanyl-2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] acetate?
The InChIKey is BDFXGXYPPXNXOF-LIRRHRJNSA-N. The full InChI is InChI=1S/C19H21NO3S/c1-13-9-11-17(12-10-13)24-19(23-15(3)21)18(22)20-14(2)16-7-5-4-6-8-16/h4-12,14,19H,1-3H3,(H,20,22)/t14-,19-/m0/s1.
What are the key properties of [(1S)-1-(4-methylphenyl)sulfanyl-2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] acetate?
[(1S)-1-(4-methylphenyl)sulfanyl-2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] acetate has a molecular weight of 343.45 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(4-methylphenyl)sulfanyl-2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] acetate is sourced from PubChem (CID 11850992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).