S-[2-(pentanoylamino)ethyl] 3-hydroxy-2-methylhexanethioate

C14H27NO3S — CID 18339007

IUPACS-[2-(pentanoylamino)ethyl] 3-hydroxy-2-methylhexanethioate
SMILESCCCCC(=O)NCCSC(=O)C(C)C(O)CCC
InChIInChI=1S/C14H27NO3S/c1-4-6-8-13(17)15-9-10-19-14(18)11(3)12(16)7-5-2/h11-12,16H,4-10H2,1-3H3,(H,15,17)
InChIKeyHUSZJIVQBUEXKU-UHFFFAOYSA-N
MW289.44 g/mol
LogP2.35
Rot. Bonds10

About S-[2-(pentanoylamino)ethyl] 3-hydroxy-2-methylhexanethioate

S-[2-(pentanoylamino)ethyl] 3-hydroxy-2-methylhexanethioate (PubChem CID 18339007) has the molecular formula C14H27NO3S and a molecular weight of 289.44 g/mol. Its IUPAC name is S-[2-(pentanoylamino)ethyl] 3-hydroxy-2-methylhexanethioate.

Molecular Properties

Compound NameS-[2-(pentanoylamino)ethyl] 3-hydroxy-2-methylhexanethioate
PubChem CID18339007
Molecular FormulaC14H27NO3S
Molecular Weight289.44 g/mol
Exact Mass289.17
IUPAC NameS-[2-(pentanoylamino)ethyl] 3-hydroxy-2-methylhexanethioate
SMILESCCCCC(=O)NCCSC(=O)C(C)C(O)CCC
InChIInChI=1S/C14H27NO3S/c1-4-6-8-13(17)15-9-10-19-14(18)11(3)12(16)7-5-2/h11-12,16H,4-10H2,1-3H3,(H,15,17)
InChIKeyHUSZJIVQBUEXKU-UHFFFAOYSA-N
XLogP2.35
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.44
LogP ≤ 52.35
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'}

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Related Compounds

S-[2-(heptanoylamino)ethyl] (2S)-3-hydroxy-2-methylhexanethioate
CID 142008984
S-[2-(propanoylamino)ethyl] (2R,3S)-3-hydroxy-2,5-dimethylhexanethioate
CID 101344649
S-(2-acetamidoethyl) (3R)-5-bromo-3-hydroxy-2-methylpentanethioate
CID 142008988
methanamine;S-[2-(propanoylamino)ethyl] (2S,3S)-4-azido-3-hydroxy-2-methylbutanethioate
CID 158517948
S-[2-(octanoylamino)ethyl] (E,6S,8R)-6,8-dihydroxy-2,9-dimethyldec-2-enethioate
CID 101110011
S-[2-(octanoylamino)ethyl] (6S,8S)-6,8-dihydroxynon-2-ynethioate
CID 101110014
ethane;N-(3-methylbutyl)octadecanamide
CID 172601405
N-(3-hydroxy-4-methoxybutyl)pentanamide
CID 103877026
N-[7-(pentanoylamino)heptyl]pentanamide
CID 4139658
N-(2-hydroxypentyl)pentanamide
CID 115700612
2-methyl-5-(pentanoylamino)pentanoic acid
CID 104682493
N-tetradecylpentanamide
CID 87172595

Frequently Asked Questions

What is the IUPAC name of S-[2-(pentanoylamino)ethyl] 3-hydroxy-2-methylhexanethioate?
The IUPAC name of S-[2-(pentanoylamino)ethyl] 3-hydroxy-2-methylhexanethioate (CID 18339007) is S-[2-(pentanoylamino)ethyl] 3-hydroxy-2-methylhexanethioate.
What is the SMILES notation for S-[2-(pentanoylamino)ethyl] 3-hydroxy-2-methylhexanethioate?
The canonical SMILES for S-[2-(pentanoylamino)ethyl] 3-hydroxy-2-methylhexanethioate is CCCCC(=O)NCCSC(=O)C(C)C(O)CCC.
What is the InChIKey of S-[2-(pentanoylamino)ethyl] 3-hydroxy-2-methylhexanethioate?
The InChIKey is HUSZJIVQBUEXKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO3S/c1-4-6-8-13(17)15-9-10-19-14(18)11(3)12(16)7-5-2/h11-12,16H,4-10H2,1-3H3,(H,15,17).
What are the key properties of S-[2-(pentanoylamino)ethyl] 3-hydroxy-2-methylhexanethioate?
S-[2-(pentanoylamino)ethyl] 3-hydroxy-2-methylhexanethioate has a molecular weight of 289.44 g/mol, XLogP of 2.35, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-(pentanoylamino)ethyl] 3-hydroxy-2-methylhexanethioate is sourced from PubChem (CID 18339007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).