S-[2-(2-ethylanilino)-2-oxoethyl] 2-[[(3R)-3,4-dimethylpentanoyl]amino]ethanethioate

C19H28N2O3S — CID 58406222

IUPACS-[2-(2-ethylanilino)-2-oxoethyl] 2-[[(3R)-3,4-dimethylpentanoyl]amino]ethanethioate
SMILESCCc1ccccc1NC(=O)CSC(=O)CNC(=O)C[C@@H](C)C(C)C
InChIInChI=1S/C19H28N2O3S/c1-5-15-8-6-7-9-16(15)21-18(23)12-25-19(24)11-20-17(22)10-14(4)13(2)3/h6-9,13-14H,5,10-12H2,1-4H3,(H,20,22)(H,21,23)/t14-/m1/s1
InChIKeyKSGHZLLFKMEOPW-CQSZACIVSA-N
MW364.51 g/mol
LogP3.25
Rot. Bonds9

About S-[2-(2-ethylanilino)-2-oxoethyl] 2-[[(3R)-3,4-dimethylpentanoyl]amino]ethanethioate

S-[2-(2-ethylanilino)-2-oxoethyl] 2-[[(3R)-3,4-dimethylpentanoyl]amino]ethanethioate (PubChem CID 58406222) has the molecular formula C19H28N2O3S and a molecular weight of 364.51 g/mol. Its IUPAC name is S-[2-(2-ethylanilino)-2-oxoethyl] 2-[[(3R)-3,4-dimethylpentanoyl]amino]ethanethioate.

Molecular Properties

Compound NameS-[2-(2-ethylanilino)-2-oxoethyl] 2-[[(3R)-3,4-dimethylpentanoyl]amino]ethanethioate
PubChem CID58406222
Molecular FormulaC19H28N2O3S
Molecular Weight364.51 g/mol
Exact Mass364.18
IUPAC NameS-[2-(2-ethylanilino)-2-oxoethyl] 2-[[(3R)-3,4-dimethylpentanoyl]amino]ethanethioate
SMILESCCc1ccccc1NC(=O)CSC(=O)CNC(=O)C[C@@H](C)C(C)C
InChIInChI=1S/C19H28N2O3S/c1-5-15-8-6-7-9-16(15)21-18(23)12-25-19(24)11-20-17(22)10-14(4)13(2)3/h6-9,13-14H,5,10-12H2,1-4H3,(H,20,22)(H,21,23)/t14-/m1/s1
InChIKeyKSGHZLLFKMEOPW-CQSZACIVSA-N
XLogP3.25
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.51
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze S-[2-(2-ethylanilino)-2-oxoethyl] 2-[[(3R)-3,4-dimethylpentanoyl]amino]ethanethioate with MolForge

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Related Compounds

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CID 40750211
2-(benzylamino)-N-(2-ethylphenyl)acetamide
CID 766717
2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-N-(2-ethylphenyl)acetamide
CID 31465715
N-(2-ethylphenyl)undecanamide
CID 5078439
N'-(2-ethylphenyl)-N-propylpropanediamide
CID 108940680
N-(2-ethylphenyl)heptanamide
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N-(2-ethylphenyl)-2-[3-hydroxybutyl(methyl)amino]acetamide
CID 111488425

Frequently Asked Questions

What is the IUPAC name of S-[2-(2-ethylanilino)-2-oxoethyl] 2-[[(3R)-3,4-dimethylpentanoyl]amino]ethanethioate?
The IUPAC name of S-[2-(2-ethylanilino)-2-oxoethyl] 2-[[(3R)-3,4-dimethylpentanoyl]amino]ethanethioate (CID 58406222) is S-[2-(2-ethylanilino)-2-oxoethyl] 2-[[(3R)-3,4-dimethylpentanoyl]amino]ethanethioate.
What is the SMILES notation for S-[2-(2-ethylanilino)-2-oxoethyl] 2-[[(3R)-3,4-dimethylpentanoyl]amino]ethanethioate?
The canonical SMILES for S-[2-(2-ethylanilino)-2-oxoethyl] 2-[[(3R)-3,4-dimethylpentanoyl]amino]ethanethioate is CCc1ccccc1NC(=O)CSC(=O)CNC(=O)C[C@@H](C)C(C)C.
What is the InChIKey of S-[2-(2-ethylanilino)-2-oxoethyl] 2-[[(3R)-3,4-dimethylpentanoyl]amino]ethanethioate?
The InChIKey is KSGHZLLFKMEOPW-CQSZACIVSA-N. The full InChI is InChI=1S/C19H28N2O3S/c1-5-15-8-6-7-9-16(15)21-18(23)12-25-19(24)11-20-17(22)10-14(4)13(2)3/h6-9,13-14H,5,10-12H2,1-4H3,(H,20,22)(H,21,23)/t14-/m1/s1.
What are the key properties of S-[2-(2-ethylanilino)-2-oxoethyl] 2-[[(3R)-3,4-dimethylpentanoyl]amino]ethanethioate?
S-[2-(2-ethylanilino)-2-oxoethyl] 2-[[(3R)-3,4-dimethylpentanoyl]amino]ethanethioate has a molecular weight of 364.51 g/mol, XLogP of 3.25, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-(2-ethylanilino)-2-oxoethyl] 2-[[(3R)-3,4-dimethylpentanoyl]amino]ethanethioate is sourced from PubChem (CID 58406222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).