methyl 2,6-dioxo-6-(3-sulfanylpropylamino)hexanoate

C10H17NO4S — CID 153375726

IUPACmethyl 2,6-dioxo-6-(3-sulfanylpropylamino)hexanoate
SMILESCOC(=O)C(=O)CCCC(=O)NCCCS
InChIInChI=1S/C10H17NO4S/c1-15-10(14)8(12)4-2-5-9(13)11-6-3-7-16/h16H,2-7H2,1H3,(H,11,13)
InChIKeyUFXHKCNRAZZIFZ-UHFFFAOYSA-N
MW247.32 g/mol
LogP0.33
Rot. Bonds8

About methyl 2,6-dioxo-6-(3-sulfanylpropylamino)hexanoate

methyl 2,6-dioxo-6-(3-sulfanylpropylamino)hexanoate (PubChem CID 153375726) has the molecular formula C10H17NO4S and a molecular weight of 247.32 g/mol. Its IUPAC name is methyl 2,6-dioxo-6-(3-sulfanylpropylamino)hexanoate.

Molecular Properties

Compound Namemethyl 2,6-dioxo-6-(3-sulfanylpropylamino)hexanoate
PubChem CID153375726
Molecular FormulaC10H17NO4S
Molecular Weight247.32 g/mol
Exact Mass247.09
IUPAC Namemethyl 2,6-dioxo-6-(3-sulfanylpropylamino)hexanoate
SMILESCOC(=O)C(=O)CCCC(=O)NCCCS
InChIInChI=1S/C10H17NO4S/c1-15-10(14)8(12)4-2-5-9(13)11-6-3-7-16/h16H,2-7H2,1H3,(H,11,13)
InChIKeyUFXHKCNRAZZIFZ-UHFFFAOYSA-N
XLogP0.33
TPSA72.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-(3-methoxypropyl)-4-sulfanylbutanamide
CID 58311886
4-(dimethylamino)-N-(3-sulfanylpropyl)butanamide
CID 23187599
4-sulfanyl-N-[2-(4-sulfanylbutanoylamino)ethyl]butanamide
CID 11817935
N-pentyl-4-sulfanylbutanamide
CID 88984184
N-dodecyl-4-sulfanylbutanamide
CID 139637392
N-pentyl-11-sulfanylundecanamide
CID 102272005
N-hexyl-8-sulfanyloctanamide
CID 101094845
N-(5-sulfanylpentyl)hexanamide
CID 178061899
N-[4-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]butyl]-11-sulfanylundecanamide
CID 101252962
N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-8-sulfanyloctanamide
CID 71381103
methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopentanoate
CID 83488191
4-(dimethylamino)-N-(5-sulfanylpentyl)butanamide
CID 23187588

Frequently Asked Questions

What is the IUPAC name of methyl 2,6-dioxo-6-(3-sulfanylpropylamino)hexanoate?
The IUPAC name of methyl 2,6-dioxo-6-(3-sulfanylpropylamino)hexanoate (CID 153375726) is methyl 2,6-dioxo-6-(3-sulfanylpropylamino)hexanoate.
What is the SMILES notation for methyl 2,6-dioxo-6-(3-sulfanylpropylamino)hexanoate?
The canonical SMILES for methyl 2,6-dioxo-6-(3-sulfanylpropylamino)hexanoate is COC(=O)C(=O)CCCC(=O)NCCCS.
What is the InChIKey of methyl 2,6-dioxo-6-(3-sulfanylpropylamino)hexanoate?
The InChIKey is UFXHKCNRAZZIFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO4S/c1-15-10(14)8(12)4-2-5-9(13)11-6-3-7-16/h16H,2-7H2,1H3,(H,11,13).
What are the key properties of methyl 2,6-dioxo-6-(3-sulfanylpropylamino)hexanoate?
methyl 2,6-dioxo-6-(3-sulfanylpropylamino)hexanoate has a molecular weight of 247.32 g/mol, XLogP of 0.33, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,6-dioxo-6-(3-sulfanylpropylamino)hexanoate is sourced from PubChem (CID 153375726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).