S-[(2S)-3-[(4-tert-butylphenyl)methylamino]-2-methyl-3-oxopropyl] ethanethioate

C17H25NO2S — CID 175354014

IUPACS-[(2S)-3-[(4-tert-butylphenyl)methylamino]-2-methyl-3-oxopropyl] ethanethioate
SMILESCC(=O)SC[C@@H](C)C(=O)NCc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C17H25NO2S/c1-12(11-21-13(2)19)16(20)18-10-14-6-8-15(9-7-14)17(3,4)5/h6-9,12H,10-11H2,1-5H3,(H,18,20)/t12-/m1/s1
InChIKeyQXJRHCGJMNDDNR-GFCCVEGCSA-N
MW307.46 g/mol
LogP3.52
Rot. Bonds5

About S-[(2S)-3-[(4-tert-butylphenyl)methylamino]-2-methyl-3-oxopropyl] ethanethioate

S-[(2S)-3-[(4-tert-butylphenyl)methylamino]-2-methyl-3-oxopropyl] ethanethioate (PubChem CID 175354014) has the molecular formula C17H25NO2S and a molecular weight of 307.46 g/mol. Its IUPAC name is S-[(2S)-3-[(4-tert-butylphenyl)methylamino]-2-methyl-3-oxopropyl] ethanethioate.

Molecular Properties

Compound NameS-[(2S)-3-[(4-tert-butylphenyl)methylamino]-2-methyl-3-oxopropyl] ethanethioate
PubChem CID175354014
Molecular FormulaC17H25NO2S
Molecular Weight307.46 g/mol
Exact Mass307.16
IUPAC NameS-[(2S)-3-[(4-tert-butylphenyl)methylamino]-2-methyl-3-oxopropyl] ethanethioate
SMILESCC(=O)SC[C@@H](C)C(=O)NCc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C17H25NO2S/c1-12(11-21-13(2)19)16(20)18-10-14-6-8-15(9-7-14)17(3,4)5/h6-9,12H,10-11H2,1-5H3,(H,18,20)/t12-/m1/s1
InChIKeyQXJRHCGJMNDDNR-GFCCVEGCSA-N
XLogP3.52
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.46
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-N-[(4-tert-butylphenyl)methyl]-4-methylpentanamide;hydrochloride
CID 119707445
(3S,4S)-3-acetyl-N-[(4-tert-butylphenyl)methyl]-2,4-dimethylhexanamide
CID 71095008
N-[(4-tert-butylphenyl)methyl]-2,2-diphenylacetamide
CID 2225639
4-[[2-[(4-tert-butylbenzoyl)amino]propanoylamino]methyl]-N-methylbenzamide
CID 55575519
N-[(4-tert-butylphenyl)methyl]-2-hydroxyacetamide
CID 69343221
N-[(4-tert-butylphenyl)methyl]-N',N'-di(propan-2-yl)oxamide
CID 155669977
3-amino-2-methyl-3-sulfanylidene-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
CID 62880982
N-benzyl-2-(4-tert-butylanilino)propanamide
CID 134062813
3-[(4-tert-butylphenyl)methylamino]-3-oxopropanoic acid
CID 115163373
2-[(4-tert-butylphenyl)methylamino]-N-propan-2-ylpropanamide
CID 115750730
2-[(4-tert-butylphenyl)methylamino]propanoic acid
CID 43467143
(2R)-N-[(4-fluorophenyl)methyl]-2-methylbutanamide
CID 94606450

Frequently Asked Questions

What is the IUPAC name of S-[(2S)-3-[(4-tert-butylphenyl)methylamino]-2-methyl-3-oxopropyl] ethanethioate?
The IUPAC name of S-[(2S)-3-[(4-tert-butylphenyl)methylamino]-2-methyl-3-oxopropyl] ethanethioate (CID 175354014) is S-[(2S)-3-[(4-tert-butylphenyl)methylamino]-2-methyl-3-oxopropyl] ethanethioate.
What is the SMILES notation for S-[(2S)-3-[(4-tert-butylphenyl)methylamino]-2-methyl-3-oxopropyl] ethanethioate?
The canonical SMILES for S-[(2S)-3-[(4-tert-butylphenyl)methylamino]-2-methyl-3-oxopropyl] ethanethioate is CC(=O)SC[C@@H](C)C(=O)NCc1ccc(C(C)(C)C)cc1.
What is the InChIKey of S-[(2S)-3-[(4-tert-butylphenyl)methylamino]-2-methyl-3-oxopropyl] ethanethioate?
The InChIKey is QXJRHCGJMNDDNR-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H25NO2S/c1-12(11-21-13(2)19)16(20)18-10-14-6-8-15(9-7-14)17(3,4)5/h6-9,12H,10-11H2,1-5H3,(H,18,20)/t12-/m1/s1.
What are the key properties of S-[(2S)-3-[(4-tert-butylphenyl)methylamino]-2-methyl-3-oxopropyl] ethanethioate?
S-[(2S)-3-[(4-tert-butylphenyl)methylamino]-2-methyl-3-oxopropyl] ethanethioate has a molecular weight of 307.46 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(2S)-3-[(4-tert-butylphenyl)methylamino]-2-methyl-3-oxopropyl] ethanethioate is sourced from PubChem (CID 175354014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).