2-[2-[ethyl(oxolan-2-ylmethyl)amino]-2-oxoethyl]sulfanylacetic acid

C11H19NO4S — CID 104569741

IUPAC2-[2-[ethyl(oxolan-2-ylmethyl)amino]-2-oxoethyl]sulfanylacetic acid
SMILESCCN(CC1CCCO1)C(=O)CSCC(=O)O
InChIInChI=1S/C11H19NO4S/c1-2-12(6-9-4-3-5-16-9)10(13)7-17-8-11(14)15/h9H,2-8H2,1H3,(H,14,15)
InChIKeyVFYUBVAZNKABKK-UHFFFAOYSA-N
MW261.34 g/mol
LogP0.83
Rot. Bonds7

About 2-[2-[ethyl(oxolan-2-ylmethyl)amino]-2-oxoethyl]sulfanylacetic acid

2-[2-[ethyl(oxolan-2-ylmethyl)amino]-2-oxoethyl]sulfanylacetic acid (PubChem CID 104569741) has the molecular formula C11H19NO4S and a molecular weight of 261.34 g/mol. Its IUPAC name is 2-[2-[ethyl(oxolan-2-ylmethyl)amino]-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-[ethyl(oxolan-2-ylmethyl)amino]-2-oxoethyl]sulfanylacetic acid
PubChem CID104569741
Molecular FormulaC11H19NO4S
Molecular Weight261.34 g/mol
Exact Mass261.10
IUPAC Name2-[2-[ethyl(oxolan-2-ylmethyl)amino]-2-oxoethyl]sulfanylacetic acid
SMILESCCN(CC1CCCO1)C(=O)CSCC(=O)O
InChIInChI=1S/C11H19NO4S/c1-2-12(6-9-4-3-5-16-9)10(13)7-17-8-11(14)15/h9H,2-8H2,1H3,(H,14,15)
InChIKeyVFYUBVAZNKABKK-UHFFFAOYSA-N
XLogP0.83
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.34
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[ethyl(oxolan-2-ylmethyl)amino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide
CID 47074506
5-[ethyl(oxolan-2-ylmethyl)amino]-3,3-dimethyl-5-oxopentanoic acid
CID 62933399
N-ethyl-N-(oxolan-2-ylmethyl)-3-sulfanylpropanamide
CID 107024574
2-[[ethyl(oxolan-2-ylmethyl)carbamoyl]-methylamino]acetic acid
CID 61439375
N-ethyl-2,2,2-trifluoro-N-(oxolan-2-ylmethyl)acetamide
CID 62727320
3-amino-N-ethyl-3-methyl-N-(oxolan-2-ylmethyl)butanamide
CID 64677009
N-ethyl-2-(1-hydroxycyclopentyl)-N-(oxolan-2-ylmethyl)acetamide
CID 111430742
N-ethyl-N-(oxolan-2-ylmethyl)-2-(2,2,2-trifluoroethylamino)acetamide
CID 78931904
2-[1-[ethyl(oxolan-2-ylmethyl)carbamoyl]azetidin-3-yl]acetic acid
CID 64617844
N-ethyl-N-(oxolan-2-ylmethyl)piperidine-1-carboxamide
CID 115590777
N-ethyl-2-(methylamino)-N-(oxolan-2-ylmethyl)propanamide
CID 62638434
2-(1-aminocyclobutyl)-N-ethyl-N-(oxolan-2-ylmethyl)acetamide
CID 79854728

Frequently Asked Questions

What is the IUPAC name of 2-[2-[ethyl(oxolan-2-ylmethyl)amino]-2-oxoethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-[ethyl(oxolan-2-ylmethyl)amino]-2-oxoethyl]sulfanylacetic acid (CID 104569741) is 2-[2-[ethyl(oxolan-2-ylmethyl)amino]-2-oxoethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-[ethyl(oxolan-2-ylmethyl)amino]-2-oxoethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-[ethyl(oxolan-2-ylmethyl)amino]-2-oxoethyl]sulfanylacetic acid is CCN(CC1CCCO1)C(=O)CSCC(=O)O.
What is the InChIKey of 2-[2-[ethyl(oxolan-2-ylmethyl)amino]-2-oxoethyl]sulfanylacetic acid?
The InChIKey is VFYUBVAZNKABKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO4S/c1-2-12(6-9-4-3-5-16-9)10(13)7-17-8-11(14)15/h9H,2-8H2,1H3,(H,14,15).
What are the key properties of 2-[2-[ethyl(oxolan-2-ylmethyl)amino]-2-oxoethyl]sulfanylacetic acid?
2-[2-[ethyl(oxolan-2-ylmethyl)amino]-2-oxoethyl]sulfanylacetic acid has a molecular weight of 261.34 g/mol, XLogP of 0.83, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[ethyl(oxolan-2-ylmethyl)amino]-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 104569741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).