3-ethylsulfanyl-N-[(2S)-3-hydroxy-2-phenylpropyl]propanamide

C14H21NO2S — CID 95973650

IUPAC3-ethylsulfanyl-N-[(2S)-3-hydroxy-2-phenylpropyl]propanamide
SMILESCCSCCC(=O)NC[C@@H](CO)c1ccccc1
InChIInChI=1S/C14H21NO2S/c1-2-18-9-8-14(17)15-10-13(11-16)12-6-4-3-5-7-12/h3-7,13,16H,2,8-11H2,1H3,(H,15,17)/t13-/m0/s1
InChIKeyOAXHNVLTPHTORT-ZDUSSCGKSA-N
MW267.39 g/mol
LogP2.02
Rot. Bonds8

About 3-ethylsulfanyl-N-[(2S)-3-hydroxy-2-phenylpropyl]propanamide

3-ethylsulfanyl-N-[(2S)-3-hydroxy-2-phenylpropyl]propanamide (PubChem CID 95973650) has the molecular formula C14H21NO2S and a molecular weight of 267.39 g/mol. Its IUPAC name is 3-ethylsulfanyl-N-[(2S)-3-hydroxy-2-phenylpropyl]propanamide.

Molecular Properties

Compound Name3-ethylsulfanyl-N-[(2S)-3-hydroxy-2-phenylpropyl]propanamide
PubChem CID95973650
Molecular FormulaC14H21NO2S
Molecular Weight267.39 g/mol
Exact Mass267.13
IUPAC Name3-ethylsulfanyl-N-[(2S)-3-hydroxy-2-phenylpropyl]propanamide
SMILESCCSCCC(=O)NC[C@@H](CO)c1ccccc1
InChIInChI=1S/C14H21NO2S/c1-2-18-9-8-14(17)15-10-13(11-16)12-6-4-3-5-7-12/h3-7,13,16H,2,8-11H2,1H3,(H,15,17)/t13-/m0/s1
InChIKeyOAXHNVLTPHTORT-ZDUSSCGKSA-N
XLogP2.02
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.39
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3-hydroxy-2-phenylpropyl)-2-(methylamino)acetamide
CID 120704917
N-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-3-ethylsulfanylpropanamide
CID 111427466
3-[[N-(3-hydroxy-2-phenylpropyl)-N'-methylcarbamimidoyl]amino]-N-propylpropanamide
CID 109408150
3-(1-methyltetrazol-5-yl)sulfanyl-N-[(2R)-2-phenylbutyl]propanamide
CID 94645213
4-[(3-hydroxy-2-phenylpropyl)carbamoylamino]butanoic acid
CID 122022299
N-(2-phenyl-3-pyridin-4-ylpropyl)butanamide
CID 110361177
N-(3-hydroxy-2-phenylpropyl)-3-(2-phenylquinazolin-4-yl)propanamide
CID 21283668
3-ethylsulfanyl-N-[(2R)-2-(3-fluorophenyl)-2-morpholin-4-ylethyl]propanamide
CID 94815665
3-ethylsulfanyl-N-[(2S)-2-(3-ethylsulfanylpropanoylamino)-2-(5-methylfuran-2-yl)ethyl]propanamide
CID 97058922
1-(2-ethylsulfonylethyl)-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine
CID 109407705
4-amino-N-(4-hydroxy-2-phenylpentyl)pentanamide
CID 120564094
N-(3-hydroxy-2-methylpropyl)-4-phenylsulfanylbutanamide
CID 65036802

Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfanyl-N-[(2S)-3-hydroxy-2-phenylpropyl]propanamide?
The IUPAC name of 3-ethylsulfanyl-N-[(2S)-3-hydroxy-2-phenylpropyl]propanamide (CID 95973650) is 3-ethylsulfanyl-N-[(2S)-3-hydroxy-2-phenylpropyl]propanamide.
What is the SMILES notation for 3-ethylsulfanyl-N-[(2S)-3-hydroxy-2-phenylpropyl]propanamide?
The canonical SMILES for 3-ethylsulfanyl-N-[(2S)-3-hydroxy-2-phenylpropyl]propanamide is CCSCCC(=O)NC[C@@H](CO)c1ccccc1.
What is the InChIKey of 3-ethylsulfanyl-N-[(2S)-3-hydroxy-2-phenylpropyl]propanamide?
The InChIKey is OAXHNVLTPHTORT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H21NO2S/c1-2-18-9-8-14(17)15-10-13(11-16)12-6-4-3-5-7-12/h3-7,13,16H,2,8-11H2,1H3,(H,15,17)/t13-/m0/s1.
What are the key properties of 3-ethylsulfanyl-N-[(2S)-3-hydroxy-2-phenylpropyl]propanamide?
3-ethylsulfanyl-N-[(2S)-3-hydroxy-2-phenylpropyl]propanamide has a molecular weight of 267.39 g/mol, XLogP of 2.02, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfanyl-N-[(2S)-3-hydroxy-2-phenylpropyl]propanamide is sourced from PubChem (CID 95973650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).