[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 2-(2-methylphenyl)sulfanylacetate

C21H25NO3S — CID 2161400

IUPAC[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 2-(2-methylphenyl)sulfanylacetate
SMILESCc1ccccc1SCC(=O)OCC(=O)N[C@@H](C)CCc1ccccc1
InChIInChI=1S/C21H25NO3S/c1-16-8-6-7-11-19(16)26-15-21(24)25-14-20(23)22-17(2)12-13-18-9-4-3-5-10-18/h3-11,17H,12-15H2,1-2H3,(H,22,23)/t17-/m0/s1
InChIKeySCKZRDOPBKQZOO-KRWDZBQOSA-N
MW371.50 g/mol
LogP3.77
Rot. Bonds9

About [2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 2-(2-methylphenyl)sulfanylacetate

[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 2-(2-methylphenyl)sulfanylacetate (PubChem CID 2161400) has the molecular formula C21H25NO3S and a molecular weight of 371.50 g/mol. Its IUPAC name is [2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 2-(2-methylphenyl)sulfanylacetate.

Molecular Properties

Compound Name[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 2-(2-methylphenyl)sulfanylacetate
PubChem CID2161400
Molecular FormulaC21H25NO3S
Molecular Weight371.50 g/mol
Exact Mass371.16
IUPAC Name[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 2-(2-methylphenyl)sulfanylacetate
SMILESCc1ccccc1SCC(=O)OCC(=O)N[C@@H](C)CCc1ccccc1
InChIInChI=1S/C21H25NO3S/c1-16-8-6-7-11-19(16)26-15-21(24)25-14-20(23)22-17(2)12-13-18-9-4-3-5-10-18/h3-11,17H,12-15H2,1-2H3,(H,22,23)/t17-/m0/s1
InChIKeySCKZRDOPBKQZOO-KRWDZBQOSA-N
XLogP3.77
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.50
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 2-(2-methylphenyl)sulfanylacetate?
The IUPAC name of [2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 2-(2-methylphenyl)sulfanylacetate (CID 2161400) is [2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 2-(2-methylphenyl)sulfanylacetate.
What is the SMILES notation for [2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 2-(2-methylphenyl)sulfanylacetate?
The canonical SMILES for [2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 2-(2-methylphenyl)sulfanylacetate is Cc1ccccc1SCC(=O)OCC(=O)N[C@@H](C)CCc1ccccc1.
What is the InChIKey of [2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 2-(2-methylphenyl)sulfanylacetate?
The InChIKey is SCKZRDOPBKQZOO-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H25NO3S/c1-16-8-6-7-11-19(16)26-15-21(24)25-14-20(23)22-17(2)12-13-18-9-4-3-5-10-18/h3-11,17H,12-15H2,1-2H3,(H,22,23)/t17-/m0/s1.
What are the key properties of [2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 2-(2-methylphenyl)sulfanylacetate?
[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 2-(2-methylphenyl)sulfanylacetate has a molecular weight of 371.50 g/mol, XLogP of 3.77, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 2-(2-methylphenyl)sulfanylacetate is sourced from PubChem (CID 2161400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).