2-[2-[(2-hydroxy-2-phenylethyl)amino]-2-oxoethyl]sulfanylacetic acid

C12H15NO4S — CID 104569219

IUPAC2-[2-[(2-hydroxy-2-phenylethyl)amino]-2-oxoethyl]sulfanylacetic acid
SMILESO=C(O)CSCC(=O)NCC(O)c1ccccc1
InChIInChI=1S/C12H15NO4S/c14-10(9-4-2-1-3-5-9)6-13-11(15)7-18-8-12(16)17/h1-5,10,14H,6-8H2,(H,13,15)(H,16,17)
InChIKeyPOTFGTFXUFTLMX-UHFFFAOYSA-N
MW269.32 g/mol
LogP0.65
Rot. Bonds7

About 2-[2-[(2-hydroxy-2-phenylethyl)amino]-2-oxoethyl]sulfanylacetic acid

2-[2-[(2-hydroxy-2-phenylethyl)amino]-2-oxoethyl]sulfanylacetic acid (PubChem CID 104569219) has the molecular formula C12H15NO4S and a molecular weight of 269.32 g/mol. Its IUPAC name is 2-[2-[(2-hydroxy-2-phenylethyl)amino]-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-[(2-hydroxy-2-phenylethyl)amino]-2-oxoethyl]sulfanylacetic acid
PubChem CID104569219
Molecular FormulaC12H15NO4S
Molecular Weight269.32 g/mol
Exact Mass269.07
IUPAC Name2-[2-[(2-hydroxy-2-phenylethyl)amino]-2-oxoethyl]sulfanylacetic acid
SMILESO=C(O)CSCC(=O)NCC(O)c1ccccc1
InChIInChI=1S/C12H15NO4S/c14-10(9-4-2-1-3-5-9)6-13-11(15)7-18-8-12(16)17/h1-5,10,14H,6-8H2,(H,13,15)(H,16,17)
InChIKeyPOTFGTFXUFTLMX-UHFFFAOYSA-N
XLogP0.65
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 50.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-[(2-hydroxy-2-phenylethyl)amino]-2-oxoethyl]pentanedioic acid
CID 174644675
2-(2-fluorophenyl)sulfanyl-N-(2-hydroxy-2-phenylethyl)acetamide
CID 43391360
2-benzylsulfanyl-N-[(2R)-2-(furan-3-yl)-2-hydroxyethyl]acetamide
CID 95986621
3-amino-N-(2-hydroxy-2-phenylethyl)propanamide
CID 43500072
N-[(2S)-2-hydroxy-2-phenylethyl]-3-phenylpropanamide
CID 93032888
N-[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl]-2-phenylsulfanylacetamide
CID 124506824
2-[[2-(carboxymethylsulfanyl)acetyl]amino]-2-phenylacetic acid
CID 104569833
N-(2-hydroxy-2-phenylethyl)-2-methoxyacetamide
CID 60654245
2,2,2-trifluoro-N-(2-hydroxy-2-phenylethyl)acetamide
CID 11117946
2-(4-ethoxyphenyl)sulfanyl-N-(2-hydroxy-2-phenylethyl)acetamide
CID 55376080
N-[(2S)-2-hydroxy-2-phenylethyl]benzamide
CID 6542363
(2R)-2-hydroxy-N-[(2S)-2-hydroxy-2-phenylethyl]-2-phenylacetamide
CID 102071059

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-hydroxy-2-phenylethyl)amino]-2-oxoethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-[(2-hydroxy-2-phenylethyl)amino]-2-oxoethyl]sulfanylacetic acid (CID 104569219) is 2-[2-[(2-hydroxy-2-phenylethyl)amino]-2-oxoethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-[(2-hydroxy-2-phenylethyl)amino]-2-oxoethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-[(2-hydroxy-2-phenylethyl)amino]-2-oxoethyl]sulfanylacetic acid is O=C(O)CSCC(=O)NCC(O)c1ccccc1.
What is the InChIKey of 2-[2-[(2-hydroxy-2-phenylethyl)amino]-2-oxoethyl]sulfanylacetic acid?
The InChIKey is POTFGTFXUFTLMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4S/c14-10(9-4-2-1-3-5-9)6-13-11(15)7-18-8-12(16)17/h1-5,10,14H,6-8H2,(H,13,15)(H,16,17).
What are the key properties of 2-[2-[(2-hydroxy-2-phenylethyl)amino]-2-oxoethyl]sulfanylacetic acid?
2-[2-[(2-hydroxy-2-phenylethyl)amino]-2-oxoethyl]sulfanylacetic acid has a molecular weight of 269.32 g/mol, XLogP of 0.65, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-hydroxy-2-phenylethyl)amino]-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 104569219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).