2-[2-[3-(oxan-4-yl)propanoylamino]ethylsulfanyl]acetic acid

C12H21NO4S — CID 119242709

IUPAC2-[2-[3-(oxan-4-yl)propanoylamino]ethylsulfanyl]acetic acid
SMILESO=C(O)CSCCNC(=O)CCC1CCOCC1
InChIInChI=1S/C12H21NO4S/c14-11(13-5-8-18-9-12(15)16)2-1-10-3-6-17-7-4-10/h10H,1-9H2,(H,13,14)(H,15,16)
InChIKeyYMHXGXCPYXEDMX-UHFFFAOYSA-N
MW275.37 g/mol
LogP1.13
Rot. Bonds8

About 2-[2-[3-(oxan-4-yl)propanoylamino]ethylsulfanyl]acetic acid

2-[2-[3-(oxan-4-yl)propanoylamino]ethylsulfanyl]acetic acid (PubChem CID 119242709) has the molecular formula C12H21NO4S and a molecular weight of 275.37 g/mol. Its IUPAC name is 2-[2-[3-(oxan-4-yl)propanoylamino]ethylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[2-[3-(oxan-4-yl)propanoylamino]ethylsulfanyl]acetic acid
PubChem CID119242709
Molecular FormulaC12H21NO4S
Molecular Weight275.37 g/mol
Exact Mass275.12
IUPAC Name2-[2-[3-(oxan-4-yl)propanoylamino]ethylsulfanyl]acetic acid
SMILESO=C(O)CSCCNC(=O)CCC1CCOCC1
InChIInChI=1S/C12H21NO4S/c14-11(13-5-8-18-9-12(15)16)2-1-10-3-6-17-7-4-10/h10H,1-9H2,(H,13,14)(H,15,16)
InChIKeyYMHXGXCPYXEDMX-UHFFFAOYSA-N
XLogP1.13
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
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

2-[2-[3-(oxan-2-yl)propanoylamino]ethylsulfanyl]acetic acid
CID 119242572
3-[3-(oxolan-3-yl)propanoylamino]propanoic acid
CID 119351070
N-(2-hydroxypropyl)-3-(oxan-4-yl)propanamide
CID 84578706
2-[2-[[4-(oxan-4-yloxy)benzoyl]amino]ethylsulfanyl]acetic acid
CID 119242540
2-[2-[[2-(trifluoromethylsulfanyl)acetyl]amino]ethylsulfanyl]acetic acid
CID 115731477
2-(methylamino)-N-[2-(oxan-4-yl)ethyl]acetamide
CID 115152043
N-[3-(methylamino)propyl]-3-(oxolan-3-yl)propanamide;hydrochloride
CID 119432420
2-[2-[(2-cyclopent-2-en-1-ylacetyl)amino]ethylsulfanyl]acetic acid
CID 115731474
N-[2-(oxan-4-ylsulfanyl)ethyl]-3-phenylsulfanylpropanamide
CID 86265193
7-(3-cyclopentylpropanoylamino)heptanoic acid
CID 24697400
6-(3-cyclopentylpropanoylamino)hexanoic acid
CID 16784943
N-[[1-(methylaminomethyl)cyclobutyl]methyl]-3-(oxan-4-yl)propanamide
CID 115272152

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(oxan-4-yl)propanoylamino]ethylsulfanyl]acetic acid?
The IUPAC name of 2-[2-[3-(oxan-4-yl)propanoylamino]ethylsulfanyl]acetic acid (CID 119242709) is 2-[2-[3-(oxan-4-yl)propanoylamino]ethylsulfanyl]acetic acid.
What is the SMILES notation for 2-[2-[3-(oxan-4-yl)propanoylamino]ethylsulfanyl]acetic acid?
The canonical SMILES for 2-[2-[3-(oxan-4-yl)propanoylamino]ethylsulfanyl]acetic acid is O=C(O)CSCCNC(=O)CCC1CCOCC1.
What is the InChIKey of 2-[2-[3-(oxan-4-yl)propanoylamino]ethylsulfanyl]acetic acid?
The InChIKey is YMHXGXCPYXEDMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO4S/c14-11(13-5-8-18-9-12(15)16)2-1-10-3-6-17-7-4-10/h10H,1-9H2,(H,13,14)(H,15,16).
What are the key properties of 2-[2-[3-(oxan-4-yl)propanoylamino]ethylsulfanyl]acetic acid?
2-[2-[3-(oxan-4-yl)propanoylamino]ethylsulfanyl]acetic acid has a molecular weight of 275.37 g/mol, XLogP of 1.13, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(oxan-4-yl)propanoylamino]ethylsulfanyl]acetic acid is sourced from PubChem (CID 119242709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).