S-[2-(propanoylamino)ethyl] (2R,3S)-3-hydroxy-2,5-dimethylhexanethioate

C13H25NO3S — CID 101344649

IUPACS-[2-(propanoylamino)ethyl] (2R,3S)-3-hydroxy-2,5-dimethylhexanethioate
SMILESCCC(=O)NCCSC(=O)[C@H](C)[C@@H](O)CC(C)C
InChIInChI=1S/C13H25NO3S/c1-5-12(16)14-6-7-18-13(17)10(4)11(15)8-9(2)3/h9-11,15H,5-8H2,1-4H3,(H,14,16)/t10-,11+/m1/s1
InChIKeyRAPJMSITCPMKFR-MNOVXSKESA-N
MW275.41 g/mol
LogP1.82
Rot. Bonds8

About S-[2-(propanoylamino)ethyl] (2R,3S)-3-hydroxy-2,5-dimethylhexanethioate

S-[2-(propanoylamino)ethyl] (2R,3S)-3-hydroxy-2,5-dimethylhexanethioate (PubChem CID 101344649) has the molecular formula C13H25NO3S and a molecular weight of 275.41 g/mol. Its IUPAC name is S-[2-(propanoylamino)ethyl] (2R,3S)-3-hydroxy-2,5-dimethylhexanethioate.

Molecular Properties

Compound NameS-[2-(propanoylamino)ethyl] (2R,3S)-3-hydroxy-2,5-dimethylhexanethioate
PubChem CID101344649
Molecular FormulaC13H25NO3S
Molecular Weight275.41 g/mol
Exact Mass275.16
IUPAC NameS-[2-(propanoylamino)ethyl] (2R,3S)-3-hydroxy-2,5-dimethylhexanethioate
SMILESCCC(=O)NCCSC(=O)[C@H](C)[C@@H](O)CC(C)C
InChIInChI=1S/C13H25NO3S/c1-5-12(16)14-6-7-18-13(17)10(4)11(15)8-9(2)3/h9-11,15H,5-8H2,1-4H3,(H,14,16)/t10-,11+/m1/s1
InChIKeyRAPJMSITCPMKFR-MNOVXSKESA-N
XLogP1.82
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.41
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze S-[2-(propanoylamino)ethyl] (2R,3S)-3-hydroxy-2,5-dimethylhexanethioate with MolForge

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Related Compounds

methanamine;S-[2-(propanoylamino)ethyl] (2S,3S)-4-azido-3-hydroxy-2-methylbutanethioate
CID 158517948
S-[2-(pentanoylamino)ethyl] 3-hydroxy-2-methylhexanethioate
CID 18339007
S-[2-(heptanoylamino)ethyl] (2S)-3-hydroxy-2-methylhexanethioate
CID 142008984
S-(2-acetamidoethyl) (3R)-5-bromo-3-hydroxy-2-methylpentanethioate
CID 142008988
methyl 3-oxo-3-[2-(propanoylamino)ethylsulfanyl]propanoate
CID 129026227
N-(4-methylpentyl)propanamide
CID 54140551
N-[2-(2-methylpropoxy)ethyl]propanamide
CID 115588549
N-(4-hydroxypentyl)propanamide
CID 107299540
1-S-(4-oxohexyl) 4-S-[2-(propanoylamino)ethyl] butanebis(thioate)
CID 158208620
N-(2-hydroxy-3-methylbutyl)propanamide
CID 115701495
N-[3-(2-methylpropoxy)propyl]propanamide
CID 60705995
N-[2-(2-oxobutylsulfanyl)ethyl]propanamide
CID 166556003

Frequently Asked Questions

What is the IUPAC name of S-[2-(propanoylamino)ethyl] (2R,3S)-3-hydroxy-2,5-dimethylhexanethioate?
The IUPAC name of S-[2-(propanoylamino)ethyl] (2R,3S)-3-hydroxy-2,5-dimethylhexanethioate (CID 101344649) is S-[2-(propanoylamino)ethyl] (2R,3S)-3-hydroxy-2,5-dimethylhexanethioate.
What is the SMILES notation for S-[2-(propanoylamino)ethyl] (2R,3S)-3-hydroxy-2,5-dimethylhexanethioate?
The canonical SMILES for S-[2-(propanoylamino)ethyl] (2R,3S)-3-hydroxy-2,5-dimethylhexanethioate is CCC(=O)NCCSC(=O)[C@H](C)[C@@H](O)CC(C)C.
What is the InChIKey of S-[2-(propanoylamino)ethyl] (2R,3S)-3-hydroxy-2,5-dimethylhexanethioate?
The InChIKey is RAPJMSITCPMKFR-MNOVXSKESA-N. The full InChI is InChI=1S/C13H25NO3S/c1-5-12(16)14-6-7-18-13(17)10(4)11(15)8-9(2)3/h9-11,15H,5-8H2,1-4H3,(H,14,16)/t10-,11+/m1/s1.
What are the key properties of S-[2-(propanoylamino)ethyl] (2R,3S)-3-hydroxy-2,5-dimethylhexanethioate?
S-[2-(propanoylamino)ethyl] (2R,3S)-3-hydroxy-2,5-dimethylhexanethioate has a molecular weight of 275.41 g/mol, XLogP of 1.82, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-(propanoylamino)ethyl] (2R,3S)-3-hydroxy-2,5-dimethylhexanethioate is sourced from PubChem (CID 101344649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).