2-[2-(3-butoxypropylamino)-2-oxoethyl]sulfanylacetic acid

C11H21NO4S — CID 104588449

IUPAC2-[2-(3-butoxypropylamino)-2-oxoethyl]sulfanylacetic acid
SMILESCCCCOCCCNC(=O)CSCC(=O)O
InChIInChI=1S/C11H21NO4S/c1-2-3-6-16-7-4-5-12-10(13)8-17-9-11(14)15/h2-9H2,1H3,(H,12,13)(H,14,15)
InChIKeyHUPWMYSJIBCZEA-UHFFFAOYSA-N
MW263.36 g/mol
LogP1.13
Rot. Bonds11

About 2-[2-(3-butoxypropylamino)-2-oxoethyl]sulfanylacetic acid

2-[2-(3-butoxypropylamino)-2-oxoethyl]sulfanylacetic acid (PubChem CID 104588449) has the molecular formula C11H21NO4S and a molecular weight of 263.36 g/mol. Its IUPAC name is 2-[2-(3-butoxypropylamino)-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-(3-butoxypropylamino)-2-oxoethyl]sulfanylacetic acid
PubChem CID104588449
Molecular FormulaC11H21NO4S
Molecular Weight263.36 g/mol
Exact Mass263.12
IUPAC Name2-[2-(3-butoxypropylamino)-2-oxoethyl]sulfanylacetic acid
SMILESCCCCOCCCNC(=O)CSCC(=O)O
InChIInChI=1S/C11H21NO4S/c1-2-3-6-16-7-4-5-12-10(13)8-17-9-11(14)15/h2-9H2,1H3,(H,12,13)(H,14,15)
InChIKeyHUPWMYSJIBCZEA-UHFFFAOYSA-N
XLogP1.13
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-(3-butoxypropyl)-N-butylbutanediamide
CID 4602776
N-(3-butoxypropyl)-2-(propylamino)acetamide
CID 115574332
2-[2-(3-acetamidopropylamino)-2-oxoethyl]sulfanylacetic acid
CID 19593898
N'-(3-butoxypropyl)-N-heptylbutanediamide
CID 5116303
2-[2-(2-butoxyethoxy)ethoxy]-N-butylacetamide
CID 155190113
2-[2-(6-hydroxyhexylamino)-2-oxoethyl]sulfanylacetic acid
CID 107846497
5-oxo-5-(3-propoxypropylamino)pentanoic acid
CID 82941574
N-(3-butoxypropyl)-5-hydroxypentanamide
CID 115886729
3-butoxypropylurea
CID 115575573
2-[2-(7-methyloctylamino)-2-oxoethyl]sulfanylacetic acid
CID 112683221
5-oxo-N-[3-[2-[2-[3-(pentanoylamino)propoxy]ethoxy]ethoxy]propyl]hexanamide
CID 129222312
2-[2-[4-[methyl(propan-2-yl)amino]butylamino]-2-oxoethyl]sulfanylacetic acid
CID 113427769

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-butoxypropylamino)-2-oxoethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-(3-butoxypropylamino)-2-oxoethyl]sulfanylacetic acid (CID 104588449) is 2-[2-(3-butoxypropylamino)-2-oxoethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-(3-butoxypropylamino)-2-oxoethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-(3-butoxypropylamino)-2-oxoethyl]sulfanylacetic acid is CCCCOCCCNC(=O)CSCC(=O)O.
What is the InChIKey of 2-[2-(3-butoxypropylamino)-2-oxoethyl]sulfanylacetic acid?
The InChIKey is HUPWMYSJIBCZEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO4S/c1-2-3-6-16-7-4-5-12-10(13)8-17-9-11(14)15/h2-9H2,1H3,(H,12,13)(H,14,15).
What are the key properties of 2-[2-(3-butoxypropylamino)-2-oxoethyl]sulfanylacetic acid?
2-[2-(3-butoxypropylamino)-2-oxoethyl]sulfanylacetic acid has a molecular weight of 263.36 g/mol, XLogP of 1.13, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-butoxypropylamino)-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 104588449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).